#237 - Co-sponsored Sessions

ACS National Meeting
Spring, 2009
Salt Lake City, UT



CHED - Plagiarism: What is it? What Can We Do About It?
Marriott City Center Capital B
Organized by: George M. Bodner, Thomas R. LeBon
Presiding: Thomas R. LeBo
8:30   Introductory Remarks
8:35 1 Helping students learn what is (and what is not) plagiarism
George M. Bodner, gmbodner@purdue.edu, Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, IN 47907 and Gary Comstock, gcomstock@ncsu.edu, National Humanities Center, North Carolina State University, 7 Alexander Drive, PO Box 12256, Research Triangle Park, NC

The NSF-sponsored LANGURE (Land Grant Universities Research Ethics) project has involved scientists across a variety of disciplines working with ethicists and philosophers to develop an on-line course in research ethics for graduate students. The LANGURE website defines plagiarism as “... representing the ideas and/or writing of another as one's own. This includes using another author's sentences or paragraphs, or significant portions thereof, without quotation marks and an appropriate citation, and conveying information that is not commonly known without citing the authors whose original discovery or insight that information represents.” This talk will present an exercise developed for the LANGURE project that the author has successfully used for several years to help graduate students understand what is (and what is not) plagiarism

8:55 2 When the plagiarism of instructors meets copyright law
Thomas Holme, taholme@iastate.edu, Department of Chemistry, Iowa State University, 1105 Gillman Hall, Ames, IA 50011

One of the more challenging aspects of teaching is the construction of tests. Due to this challenge, there are a number of test bank resources available to instructors, often associated with a textbook. Perhaps with the abundance of such resources, it may not be surprising that confusion exists about when it is legitimate for an instructor to copy a test item and when such an act is a violation of copyright law. In the case of ACS Exams, because they are secure test instruments, the specifics of copyright are slightly different than other educational resources - and the implications of violations of copyright more dramatic. This talk will provide an overview of the nature of secure test copyright and include examples of instructor plagiarism of ACS Exams and how these incidents are handled by the Exams Institute.

9:15 3 Plagiarism and epistemology: The odd couple of ethics?
Gautam Bhattacharyya, gautamb@clemson.edu, Andrea Verdan, averdan@clemson.edu, and J. Tyler Ingallinera, jingall@clemson.edu. Department of Chemistry, Clemson University, Clemson, SC 29634

As part of our efforts in the professional development of practicing chemists, we recently completed a qualitative study of 8 senior chemistry graduate students. The focus of this research was to probe how chemistry graduate students learn scientific norms and how they make ethics-based decisions. A major finding of this research was that writing scholarly manuscripts was the activity during which these students were most aware of ethical issues in science. The writing process forced students to develop personal definitions of plagiarism, which, in turn, helped them to reflect on how credit is (or should be) given in science. In addition to presenting the results of this study, this talk will also describe how considerations regarding plagiarism promote development of the students' personal epistemologies of science.

9:35   Intermission
9:45 4 Plagiarism in class or lab: A trip to the Dean's Office
Jeffrey R. Appling, japplin@Clemson.Edu, Chemistry Department, Clemson University, E103 Martin Hall, Clemson, SC 29634

Plagiarism is a violation of academic integrity that occurs in all sectors of campus, but how prevalent is it in the sciences? Are there distinctions to be made between plagiarism and inappropriate collaborations? Can we control our teaching environments to make them less conducive to the threat of plagiarism? In what ways can policy, interpretation, and enforcement promote better learning with less cheating? An Associate Dean in the Office of Undergraduate Studies will present these issues and various case studies relevant to ethical academic behaviors in the science curriculum. A new procedural device developed to encourage interaction between instructors and students accused of plagiarism will be discussed.

10:05 5 Why not teach a science ethics course to undergraduates
Catherine E. MacGowan, Catherine.MacGowan@armstrong.edu, Department of Chemistry & Physics, Armstrong Atlantic State University, Savannah, GA 31419

Ethics courses are not totally devoid from the undergraduate curriculum, the subject can be found in most introductory philosophy courses. An undergraduate course devoted to exploring and discussing the ethical issues facing scientists and the scientific research community, however is seldom taught at the undergraduate level. As science pushes the boundaries of life, by exploring its nuances and investigating its beginnings, the need for discussing and understanding the ethical ramifications of these explorations is paramount to the scientific community and society at large. Science Ethics & Morals – Chemistry 2600, is a two credit undergraduate course offered at Armstrong Atlantic University that investigates and discusses ethical issues and concerns confronting the scientific community today as well as those in the past. Topics discussed in Chemistry 2600 range from plagiarism/cheating in the science classroom and research labs to animal rights. This presentation will discuss the course's pedagogy, pre requisites, student evaluations and problems faced when teaching an ethics course at the undergraduate level.

10:25 6 Plagiarism: Is there a solution?
Thomas R. LeBon, tlebon@excite.com, ACS National Ethics Committee, 3104 Community Ave, La Crescenta, CA 91214

Plagiarism on many levels is not getting any easier to solve. The internet causes students to pick the correct answers too easily. Is it wrong to have the correct answer? This is a result of correctness against the accompanying stress that students feel. None of us need to look for the correct answer desperately or at any price. The price of losing great students is unacceptable but should not lead to softness on direct copying. This softness goes against real learning. We must use new technology detection and enforcement and constantly remind students that plagiarism cannot be tolerated. I will discuss some of the new directions that plagiarism has taken and how we will learn to correct our problem. The future should yield a better academic direction and professors in science must take the lead.

10:45   Intermission
10:55 7 Better documentation and paraphrasing through peer group review
James A. Nash, James.Nash@ferris.edu, Michigan College of Optometry, Ferris State University, 1310 Cramer Circle, Big Rapids, MI 49307

The intended use of literature review as writing to learn is often sidetracked by problems with intentional and unintentional plagiarism. The use of peer review with the aid of rubrics and examples alleviates most difficulties with paraphrasing and documentation in scientific writing, placing the responsibility for avoiding plagiarism as well as for learning in the students' hands. Presenter will share methods, rubrics, and example student texts from a recent biochemistry course.

11:15 8 Do we really teach students what plagiarism is?
Nancy E. Levinger, levinger@lamar.colostate.edu and Ellen R. Fisher, erfisher@lamar.colostate.edu. Department of Chemistry, Colorado State University, Fort Collins, CO 80523

Plagiarism is a topic that is discussed in schools in the United States beginning in the upper elementary grades through high school. It is also a topic that is routinely discussed in undergraduate and graduate courses. Despite this apparent emphasis, however, plagiarism remains one of the top research misconduct issues with graduate students and with proposals submitted to federal funding agencies such as the NSF and NIH. This suggests we are perhaps not really teaching students what plagiarism really is or how to recognize it in their own work. Over the past decade, we have developed responsible conduct in research (RCR) classes and workshops at both the graduate and undergraduate levels, wherein we have attempted to directly address the issue of teaching students what plagiarism is via examples and extended discussions. Specific examples and methodologies used will be presented along with preliminary data on student conceptions and misconceptions regarding plagiarism.

SUNDAY AFTERNOON

YCC - Nontraditional Careers in Chemistry
Sheraton Executive Room B
Organized by: Lore J Ramillano, Dustin Levy
1:00   Introductory Remarks
1:05 1 Are you prepared to run screaming from the lab?
Kevin P. McCue, kpm98@acs.org, Office of Professional Training, American Chemical Society, 1155 15th Street NW, Washington, DC 20036

This talk will cover my personal experience graduating and starting a non traditional chemistry career. It is important to note that it was not a passion for business, writing, law, or some other field that motivated this decision, but only an abiding wish to leave the laboratory forever. If you are in a similar situation this talk will offer encouragement that you can use your degree and what you learned in and out of the lab to have a rewarding career.

1:25 2 Applying environmental chemistry in the field of environmental toxicology
George P. Cobb, george.cobb@tiehh.ttu.edu, Department of Environmental Toxicology, The Institute of Environmental and Human Health, Texas Tech University, Box 41163, Lubbock, TX 79409-1163

As chemists and engineers from many disciplines strive to develop new and beneficial products, the need for environmental protection also evolves. Until the late 1970's strategies to provide protection primarily involved determining the extent of toxic chemical distribution. Unfortunately, persistent pesticides and industrial chemicals occurred ubiquitously across the US and much of the industrialized world. An entire new field of science, environmental toxicology, emerged to answer questions about the actual harm that might be caused by these pollutants. At that time the discipline sat at the intersection of toxicology, environmental chemistry, and ecology. The field flourished, because environmental chemistry was still an emerging field, a myriad of toxicants needed to be evaluated in a seemingly endless number of wildlife species, and regulations needed to be developed of modified to incorporate the findings from these efforts. From the outset environmental and analytical chemistry played a critical role in the success of environmental toxicology. Immense efforts were undertaken to determine chemical occurrence, persistence, and transformation in the environment. Parallel studies were implemented to determine which of these chemicals and their transformation products were toxic, as well as which species were sensitive to the identified toxicants. Understanding chemical fate was necessary to determine where toxicants occurred and were likely to occur in as yet unmonitored scenarios, which allowed appropriate study species to be selected for toxicological characterization and ecological evaluation before field studies began. This presentation will discuss the application of environmental and analytical chemistry to field studies that have helped shape the US regulatory environment for hazardous chemicals. Case studies will include evaluation of pesticides, wastes from mining operations, non-lethal monitoring techniques, and nanomaterials.

1:45 3 Careers in patent law
Justin J. Hasford, Justin.Hasford@finnegan.com, Finnegan, Henderson, Farabow, Garrrett and Dunner LLP, 901 New York Avenue, NW, Washington, DC 20001

A career in patent law provides an outstanding opportunity to use your technical background to protect and defend cutting-edge intellectual property rights. This presentation will provide a brief background of U.S. patent law and explore various opportunities for chemists to pursue non-traditional careers in patent law, including patent prosecution, patent litigation, and licensing. The importance of pursuing an appropriate scientific degree, choosing the right law school, and taking the patent bar examination also will be discussed.

2:05 4 Science, politics, and policy: Some nontraditional career alternatives
Douglas J. Raber, GreenPoint Science, 4838 Butterworth Place, NW, Washington, DC 20016

Many career opportunities for chemists can be found beyond the laboratory and the classroom. This talk will focus on careers in science policy in the government and nonprofit sectors. Examples will be drawn from the speaker's personal experience and will also highlight the enhanced career opportunities that can be provided by the ACS Public Policy Fellowships. The talk will also provide guidance on what background is needed to pursue these nontraditional career paths.

2:25   Intermission
2:40 5 The academic research laboratory: A perfect place to prepare for a career in… scholarly publishing?
David P Martinsen, d_martinsen@acs.org, ACS Publications, American Chemical Society, 1155 16th Street NW, Washington, DC 20036

It's not the career usually envisioned when embarking on a graduate program in chemistry, but scholarly publishing is a field with plenty of challenges as well as opportunities for leveraging that chemistry degree. The last decade has been one of many changes in the publishing industry. One thing that hasn't changed is the goal of delivering the best scientific content to scientists, while anticipating the technology advances that will meet the publication needs of tomorrow's chemists.

3:00 6 Publishing, communications and journalism
Maureen Rouhi, M_Rouhi@acs.org, ACS, 1155 16th Street NW, Washington, DC 20036

My talk will focus on how a chemistry degree provides a solid basis for careers in scholarly publishing, communications, and journalism.

3:20 7 Research and development within pharmaceutical and chemical industries
Peter Kotsonis, peter.kotsonis@sepracor.com, Sepracor, Inc, 84 Waterford Dr, Marlborough, MA 01752-7010

There are newer evolving paradigms for undertaking research and development within pharmaceutical and chemical industries. This includes a trend towards multi-disciplinary environments, virtual teams and working with partners across the globe. The latter is an area of particular growth, from identifying strategic partner(s) to managing those relationships and alliances. Often new skills in global project management are required beyond the traditional technical training received in undergraduate studies (and perhaps graduate). Career transition may require identifying gaps in your skill sets and re-training, such as on-the-job or even graduate certification to degrees. The opportunity to purse non-scientific tracks as a scientist is being becoming more common within organizations, especially in an effort to retain talent. Thus, career development and progression is not always a linear track. Here I will be briefly reference a few alternative careers paths, including project and alliance management and, technology outsourcing.

3:40 8 Small business as a career option
Sharon V. Vercellotti, v-labs@v-labs.com, V-LABS, INC, 423 N Theard St, Covington, LA 70433

New graduates in chemistry and related fields often overlook opportunities in small business as a career option. A watershed in hiring practices for chemistry graduates occurred in 2002 when small business hired more chemists than big business. This transition was the culmination of a greater than 12 year trend in which small business hires increased from 28% in 1990 to 52% in 2002. This trend continues. The expectations of new chemistry graduates must reflect this dramatic change in their methods of job search, job expectations, and career preparation. Suggestions for funding, opportunities for early business start-ups while still in school, and challenges for job seekers will be discussed. Vercellotti's small business career at V-LABS, INC. will be explored

MONDAY MORNING

CHED - Online Resources for Chemical Education: Web 2.0 and Digital Objects
Marriott City Center Olympus B
Organized by: Robert E. Belford, John H. Penn
Presiding: John H. Penn
8:30   Introductory Remarks
8:35 166 Getting the most out of Jmol Protein Explorer
Robert M. Hanson, hansonr@stolaf.edu, Department of Chemistry, St. Olaf College, 1520 St. Olaf Avenue, Northfield, MN 55057

Jmol Protein Explorer, http://Jmol.ProteinExplorer.org, is a web application that uses the signed Jmol applet (http://Jmol.sourceforge.net) to enable exploration of biomolecular structures from a user's local or network drive, from the Protein Data Bank (http://www.rcsb.org), or from any other available web site. Based on the widely used Protein Explorer for the Chime plug-in, Jmol Protein Explorer adds several new features, including the capability of displaying and working with PDB "biomolecules", the display of 3D Ramachandran plots, visualization of amino acid residues and nucleic acid base absolute and relative orientation using quaternion maps, the ability to save the current state to the local drive, and the capability to send the current view as a 3D Jmol model to oneself or a colleague via E-mail. This presentation will focus on some of the more unusual capabilities of Jmol Protein Explorer, highlighting ways in which they can be used in a classroom or laboratory context.

8:55 167 Open source cheminformatics for teaching and learning chemistry
Christoph Steinbeck, steinbeck@ebi.ac.uk, Chemoinformatics and Metabolism, European Bioinformatics Institute (EBI), Wellcome Trust Genome Campus, Cambridge, CB10 1SD, United Kingdom

The advent of open access chemical databases and open source cheminformatics software packages has created new opportunities for both teaching and learning chemistry. Modern visualization software adds the experience of dynamics and the overlay of colour-coded properties with molecular shape information. Jmol offers such powerful visualization for free with millions of compounds available from PubChem to play with. Open-access databases in chemistry remove the requirement for expensive licenses for commercial chemistry databases to train students in structure and similarity searching. Last but not least, we argue that programming with a cheminformatics library on the source code level will lead to a deeper insight into structural chemistry than the pure text book experience. This talk will try to assess the current state of open access databases and open source software in chemistry and will point out how these resources may be used for educational purposes.

9:15 168 Activating computational chemistry via an online presence
Henry S. Rzepa, rzepa@ic.ac.uk1, Michael J. Bearpark, m.bearpark@imperial.ac.uk1, Alan Armstrong, a.armstrong@imperial.ac.uk1, and patricia Hunt, p.hunt@imperial.ac.uk2. (1) Department of Chemistry, Imperial College London, Exhibition Road, London, SW7 2AZ, United Kingdom, (2) Department of Chemistry, Imperial College London, SW7 2AY London, United Kingdom

Computational chemistry increasingly pervades the taught chemistry curriculum. Historically, it has been appended to regular laboratory exercises associated with e.g. organic/inorganic/physical courses. This year, we have introduced a computational chemistry laboratory in an integrated form covering many topics (including a novel spectral prediction module), presenting it as a Wiki, and providing laptops to each student with all the required software on a readily maintainable image. We chose this approach for several reasons; the Wiki is a read/write environment not only for the course team, but for the students. It also allows 3D molecular models to be integrated using Jmol (which also supports interesting isosurfaces such as MOs, MEPs, rho(r), ELF etc), and finally because the students can have write access to most parts of the course, and particularly to the discussion areas. The course itself and associated discussion is visible at http://www.ch.ic.ac.uk/wiki/

9:35   Intermission
9:45 169 Learner-centered teaching using online resources and tools
Piram Prakasam, prakasp@ferris.edu, Department of Physical Sciences, Ferris State University, 820 Campus Drive, ASC 3094, Big Rapids, MI 49307 and Debra-Courtright Nash, courtrd@ferris.edu, Department of Languages and Literature, Ferris State University, 820 Campus Drive, ASC 3094, Big Rapids, MI 49307

Online educational resources and tools have given extraordinary opportunities to create learner- centered teaching in our courses. Millennials have come of age believing that these tools are part of their everyday world. To engage this new generation in our chemistry courses, several easy to use online tools and gadgets that require little to no training and investment by instructors will be demonstrated. The advantages and possibilities of enhancing student learning using these tools will be highlighted. This presentation will focus on using Wikis, Power Point Narration and Flip Cameras in teaching a large freshman chemistry class. Wikis are web pages that can be accessed, edited and improved by multiple users with a web browser and internet access. In this presentation, strategies used in enhancing students' laboratory report writing skills will be demonstrated. Use of power point narration and flip cameras to advance learning outside of the classroom will also be demonstrated.

10:05 170 Free simulations for the teaching and learning of chemistry: The PhET project
Jack Barbera, jack.barbera@nau.edu1, Wendy Adams, wendy.adams@colorado.edu2, Kathy Perkins, katherine.perkins@colorado.edu2, and Carl Wieman, carl.wieman@ubc.ca3. (1) Department of Chemistry and Biochemistry, Northern Arizona University, PO Box 5698, Flagstaff, AZ 86011-5698, (2) Department of Physics, University of Colorado, Campus Box 390, Boulder, CO 80309-0390, (3) Science Education Initiative, University of British Columbia and University of Colorado, 6174 University Blvd, University of British Columbia, Vancouver, BC V6T 1Z3, Canada

University of Colorado's PhET project is an ongoing effort to provide an extensive suite of simulations for teaching and learning science and to make these resources both freely available from the PhET website (http://phet.colorado.edu) and easy to incorporate into classrooms. PhET has already developed over 17 simulations focusing on chemistry topics such as equilibrium, solubility, reaction coordinates, pH, atomic structure, and atomic energy levels. Our simulations are animated, interactive, and game-like environments in which students learn through exploration. In these simulations, we emphasize the connections between real life phenomena and the underlying science and seek to make the visual and conceptual models that expert scientists use accessible to students.

Here, we will introduce several PhET simulations and will highlight important results from our active research program that guide both the design and use of simulations to effectively enhance student learning and engagement.

10:25 171 ChemEd DL: A repository for online resources in chemical education
Jon L. Holmes, Journal of Chemical Education, University of Wisconsin-Madison, 209 N. Brooks St., Madison, WI 53715-1116 and John W Moore, jwmoore@chem.wisc.edu, Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, WI 53706

Chemical Education Digital Library (ChemEd DL) provides an online repository for chemical education related digital resources we call ChemEd Content. ChemEd DL, a Pathway project of the National Science Digital Library (NSDL), extends beyond the cataloging of resources to provide content management for the resources themselves. In providing the facility to manage the content, ChemEd DL offers collaborative working spaces to develop content, version control, and community discussion. As part of the repository, resources can be more intimately connected with one another around a specific topic of chemistry education. For example, a contributed resource is immediately linked to Journal of Chemical Education articles, video clips, and textbook tables of contents, which can help to explain the chemistry behind the resource. Through its repository, ChemEd DL allows teachers and students to discover digital materials that augment their learning of chemistry.

10:45   Intermission
10:55   Discussion

MONDAY MORNING

COMP - Nanomaterials Modeling and Informatics: Nanotubes and Nanocomposites
Salt Palace Convention Center 259
Organized by: Curt M. Breneman
Presiding: Curt M. Breneman
9:00   Introductory Remarks.
9:05 54 Informatics for nanostructure discovery and design
Krishna Rajan, krajan@iastate.edu, Department of Materials Science & Engineering, Iowa State University, Ames, IA 50011

This presentation provides a discussion of how statistical learning and data mining techniques can be used to analyze crystallographic patterns in nanostructures. We show how by integrating electronic and crystal geometry information into both classification and predictive data mining techniques, one can extract complex rule based design strategies for materials; and specifically nanomaterials. In this presentation we also discuss how statistical learning techniques can be used to augment more classical approaches to computational based design of materials. The role of data mining to identify dominant parameters influencing phase stability calculations is demonstrated. The use of such informatics based techniques to accelerate the computational approaches for first principle calculations is also discussed.

9:30 55 Intelligent design of nanocomposites via informatics
LC. Brinson, cbrinson@nwu.edu1, Linda S. Schadler, schadl@rpi.edu2, Curt M. Breneman, brenec@rpi.edu3, N. Sukumar, nagams@rpi.edu4, M Kreim4, and R Qiao1. (1) Department of Mechanical Engineering, Northwestern University, Evanston, IL 60208, (2) Department of Materials Science and Engineering and Rensselaer Nanotechnology Center, Rensselaer Polytechnic Institute, 110 8th Street, MRC 142, Troy, NY 12180, (3) Department of Chemistry / RECCR Center, Rensselaer Polytechnic Institute, 110-8th Street, Center for Biotechnology and Interdisciplinary Studies, Troy, NY 12180, (4) Department of Chemistry and Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute / RECCR Center, 110 8th St., Troy, NY 12180-3590

The explosion of computational and experimental methods able to glean detailed information about atomic and molecular structure, combined with control over organization at the nanoscale has led to an exponential increase in the complexity of the information space. These exciting developments have the potential to lead to true materials design. Using polymer nanocomposites as a model system, we are using informatics to develop a set of design rules based on a fundamental understanding of the filler/matrix interface enthalpy and entropy, the polymer structure and dynamics in the interfacial region, and the assembly or aggregation of nanofillers. In order to bridge the length-scale and time-scale gaps, we combine first principles calculations with heuristics and analytical modeling to predict the thermomechanical behavior of polymer nanocomposites. Experimental data is mined from the available literature for thermomechanical property changes as a function of constituent phases, and as available, nanoparticle aggregation.

9:55 56 Quantitative structure property relationships of nanotube structural and mechanical properties
Tammie L Borders, tammie.l.borders@lmco.com1, Andrew Rusinko III1, KJ Cho2, and Alexandre F Fonseca2. (1) Department of Chemistry, University of North Texas, 1155 Union Circle, #305070, Denton, TX 76203, (2) Department of Physics, University of Texas at Dallas, 800 West Campbell Road, Richardson, TX 75080

Intrinsic carbon nanotubes (CNTs) have extraordinary mechanical properties yet there is considerable variation in experimental measurements. During growth and post-growth stages, defects can be inadvertently or intentionally added to the CNTs. It is believed that the variation of the mechanical properties is due in part to the presence of these defects as well as other heterogeneities. Via a methodical exploration of the potential parameter space utilizing an MD level simulation for data generation, we will investigate the feasibility of deriving a quantitative structure property relationship (QSPR) between the structural features and mechanical properties of CNTs. We will evaluate the data set to derive an appropriate descriptor set, investigate a variety of linear and nonlinear methods to build the QSPR, exercise model validation and define a domain of applicability. The potential utilization of a QSPR will provide more visibility into the mechanical property space without having to execute lengthy MD calculations.

10:20   Intermission
10:35 57 Finite element modeling of CNT-nanocomposite interlaminar shear strength
Stuart McHugh, Stuart.mchugh@lmco.com, Lockheed Martin Corporation, 3251Hanover St, Palo Alto, CA 94304

Carbon nanotubes (CNTs) are being used in fiber - reinforced composites to increase mechanical properties such as modulus and stiffness. Multi-scale CNT composites can be analyzed using a simple methodology which combines analytical and finite element modeling. First, the enhanced matrix orthotropic elastic properties are computed by treating the CNTs as aligned inclusions of known dimensions and mechanical properties in the matrix. The shear strength of this enhanced matrix is computed from a shear lag model in which the interfacial strength of the CNT to matrix is specified. As needed, these orthotropic properties can also be reduced to equivalent isotropic properties computed from a quasi-isotropic laminate lay-up in which the individual plies are given the orthotropic properties. Next, and in either case, a progressive failure analysis is used to characterize the multi-scale structural properties. A finite element (f/e) model with progressive failure analysis of a three-point bend test was used to compute the interlaminar shear strength (ILSS) for a nanocomposite consisting of CNTs in a fiber-reinforced composite. The ILSS was computed versus CNT loading and interfacial strength (IFS): At 5% CNT loading, increasing the IFS by a factor of 4 increases the ILSS by a factor of 8.5, and at 10% CNT loading the ILSS increases by a factor of 11 for an increase in IFS of 4. And at 5% and 10% CNT loadings, the ILSS is a factor of 10 and 15 larger respectively than the matrix with no CNTs. These calculations show a substantial increase in ILSS as the CNT loading and IFS increase.

11:00 58 Interactions of epoxy-based polymers with carbon nanotubes studied by molecular modeling
Andreas Bick, andreas.bick@scienomics.com and Loukas Persiteras, loukas.ersiteras@scienomics.com. Research and Development, Scienomics SARL, 17 , Square Edouard VII, 75009 Paris, France

In this study initially molecular models of of epoxy-based cross linked polymers are built and investigated by molecular dynamics simulation. Properties like density, solubility parameters and elastic moduli are computed and compared against experimental results and also an idealized linear epoxy system. Then a mixed system of single walled carbon nanotubes and the polymer matrix is investigated, analyzing the impact of the CNT filler on the properties of the system. Finally the results from the atomistic simulations are used to parameterize a mesoscale Dissipative Particle Dynamics simulation (DPD) to investigate the impact of cross linking and chemical detail on the distribution of the carbon nanotubes in the polymer matrix.

11:25 59 Interactions of epoxy-based polymers with carbon nanotubes studied by molecular modeling
Andreas Bick, andreas.bick@scienomics.com and Loukas Persiteras, loukas.ersiteras@scienomics.com. Research and Development, Scienomics SARL, 17 , Square Edouard VII, 75009 Paris, France

In this study initially molecular models of of epoxy-based cross linked polymers are built and investigated by molecular dynamics simulation. Properties like density, solubility parameters and elastic moduli are computed and compared against experimental results and also an idealized linear epoxy system. Then a mixed system of single walled carbon nanotubes and the polymer matrix is investigated, analyzing the impact of the CNT filler on the properties of the system. Finally the results from the atomistic simulations are used to parameterize a mesoscale Dissipative Particle Dynamics simulation (DPD) to investigate the impact of cross linking and chemical detail on the distribution of the carbon nanotubes in the polymer matrix.

11:50   Lunch
1:30   Introductory Remarks
1:35 70 Multiscale modeling motivation, strategy, and approaches for nanoscale material and device design and development
Richard R. Barto, Rick.barto@lmco.com, Distributed Systems Laboratory - Computational Physics, Lockheed Martin Advanced Technology Laboratories, 3 Executive Campus Suite 600, Cherry Hill, NJ 08002, Tammie L Borders, tammie.l.borders@lmco.com, Department of Chemistry, University of North Texas, 1155 Union Circle, #305070, Denton, TX 76203, Curt M. Breneman, brenec@rpi.edu, Department of Chemistry / RECCR Center, Rensselaer Polytechnic Institute, 110-8th Street, Center for Biotechnology and Interdisciplinary Studies, Troy, NY 12180, Linda S. Schadler, schadl@rpi.edu, Department of Materials Science and Engineering and Rensselaer Nanotechnology Center, Rensselaer Polytechnic Institute, 110 8th Street, MRC 142, Troy, NY 12180, and KJ Cho, Department of Physics, University of Texas at Dallas, 800 West Campbell Road, Richardson, TX 75080.

The multiscale modeling program at Lockheed Martin, with its academic and commercial collborators, emphasizes a value proposition based on performing factors of 100 or more fewer physical experiments, knowing and controlling the most powerful interface in the materials or devices under development, formulating new functionality from first principles, accelerated materials or device design convergence, and greatly reduced materials development, engineering, and integration costs. The program strives to exploit physics based models, component analyses, and design tools in conjunction with materials informatics to efficiently and rationally navigate the vast landscape between atomistic and bulk component length scales, and is a central effort that joins target materials and device development programs. In this talk we will describe the strategies and approaches toward bridging the modeling – experiment gap, define the key challenges, problems, and opportunities in multiscale modeling of nanoscale materials, and elaborate on our implementation of materials informatics to address these challenges.

2:00 71 New computational simulation techniques for nanosystems: Bridging the gap
John Maguire, John.Maguire@WPAFB.AF.MIL and Mark D. Benedict, John.Maguire@WPAFB.AF.MIL. Materials and Manufacturing Directorate/MLP, Wright-Patterson AFB, 2941 Hobson Way, Bldg 651 Rm197, Wright-Patterson AFB, OH 45433-7750

The ability to predict and control the density, position and orientation of nanoparticles in complex fluids and polymer matrices has far reaching applications in nanoscience and technology. For example, Whitesides has recently demonstrated how complex systems and devices may be “self-assembled” by control of particle geometry, concentration and surface chemistry. Such methods may offer an extremely attractive route in manufacturing in that nanodevices might be assembled rapidly and cheaply using only wet chemistry techniques. However, in such systems it is by no means obvious how entropic and enthalpic interactions couple with a surface potential or external field to minimize a local free energy to produce a desired structure. It is one thing to observe an interesting nanostructure in the laboratory but it is quite another to understand the intermolecular and nanoparticulate forces with sufficient fidelity to design and predict the properties, phase behavior, and long term stability of this class of matter.

In this paper we report on the development of a new finite granular dynamics computer simulation technique that solves the equations of motion for systems of interacting nanoparticles of arbitrary size and shape. Phase diagrams and transport properties for mixtures of spheres and triangles on a two-dimensional substrate are presented. These systems form glasses readily and issues regarding thermodynamic stability in the mesoscopic regime will be discussed.

2:25 72 Investigation of multiwalled carbon nanotube nanocomposites at multiple scale
Kathleen A Morse, kathleen.a.morse@lmco.com1, C. Lee Quartey, Kathleen.a.morse@lmco.com2, Linda S. Schadler, schadl@rpi.edu3, Tolga Goren3, and Mike Krein, kreinm2@rpi.edu4. (1) Advanced Technology Center, Lockheed Martin, B/ 204 RM 4B-17, 3251 Hanover Street, Palo Alto, CA 94304, (2) Advanced Technology Laboratory, Lockheed Martin Corporation, 3 Executive Campus 6th Floor, Cherry Hill, NJ 08002, (3) Department of Materials Science and Engineering and Rensselaer Nanotechnology Center, Rensselaer Polytechnic Institute, 110 8th Street, MRC 142, Troy, NY 12180, (4) Department of Chemistry / RECCR Center, Rensselaer Polytechnic Institute, 110-8th Street, Center for Biotechnology and Interdisciplinary Studies, Troy, NY 12180

Nanocomposites have multiscaled features that can impact the macroscaled mechanical properties. The multiscaled features have length scales that can vary from angstroms to millimeters. They include the morphology, the interfaces, and the interphase. The morphology is described by the distribution of the multiwalled carbon nanotubes (MWCNT) in the polymer matrix, the length and the diameter of the MWCNT, and the waviness and the mechanical entanglement characteristics of the MWCNT forest. Image processing of Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) images can be used to describe the morphology of the nanocomposite. The interfaces include the MWCNT to the polymer interface and the MWCNT to the fiber interface. Techniques such as Micro Raman, TEM of fractured surfaces and Near Field Raman can provide information about the interfacial shear stress associated with these interfaces. The interphase is the region in the polymer in which the motion of polymer chains is constrained by the interface with the MWCNT or the fiber. One consequence is that the viscoelastic properties of the interphase are different from that of the bulk polymer. The change in the viscoelastic properties due to the interphase can be explored using Dynamic Mechanical Anaylsis (DMA). Information of the multiscaled features associated with nanocomposites can be used to build more accurate physics based multiscaled models and heuristics model.

2:50   Intermission
3:05 73 Identification of critical parameters in continuum level modeling of nanocomposites through a multiscale study
Victoria Flores1, Michael J. Leamy, michael.leamy@me.gatech.edu2, Hengji Zhang, hxz083000@utdallas.edu3, Alexandre F. Fonseca, alexandre.fonseca@utdallas.edu4, and KJ Cho3. (1) Lockheed Martin Aeronautics Co, P. O. Box 748, MZ: 9382, Fort Worth, TX 76101, (2) Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, (3) Department of Physics, University of Texas at Dallas, P.O. Box 830688, EC 36, Richardson, TX 75083, (4) Materials Science and Engineering Department, University of Texas at Dallas, Natural Science Engineering and Research Lab (NSERL), 800 West Campbell Road RL10, Richardson, TX 75080

Carbon nanotubes (CNTs) have shown superior mechanical properties over the industry leading graphite fiber and experimentalists are getting closer to harnessing their full potential in composites. Estimation of mechanical properties would expedite the manufacturing optimization of nanocomposites. Traditional continuum modeling has overestimated mechanical properties of nanocomposites. The need for a multiscale or atomically informed continuum model is apparent. In this paper, we investigate a particular graphite epoxy laminate enhanced with CNTs synthesized from catalyst nanoparticles. We develop a modeling methodology that includes micromechanical parameters and atomistic information. Through this multiscale study, we will identify the critical modeling parameters necessary to incorporate into a continuum level finite element model. This model can be used to guide the optimization of nanocomposites.

3:30 74 Polymer nanophase multiscale modeling using CULGI
Johannes Fraaije, j.fraaije@chem.leidenuniv.nl, Leiden University, Leiden, Netherlands and Shyamal Nath, Culgi Inc, Albuquerque, NM

The CULGI multiscale modeling library integrates a wide range of simulation techniques including atomistic molecular dynamics, both particle-based and field-based mesoscopic methods, novel hybrid particle-field methods and forward and backward mappers. We discuss ongoing work in applying multiscale modeling to typical industrial polymer nanophase materials, including: the dynamics of morphology formation in heterodisperse polymer blends, the rheology modeling of branched polymer distributions, prospects for the rational design of nanocomposite materials, the calculation of cohesive energy densities, and the modeling of polymer surfaces and surface energies. Such scientific development is a challenge, not only since the necessary theory and software is tough to make, but also since one changes language and wording, from forcefields to finite elements, from chemist to engineer, from fundamental science to everyday practical science.

3:55 75 Multiscale simulation study of nanotube composite mechanics
Alexandre F. Fonseca, alexandre.fonseca@utdallas.edu1, Hengji Zhang, hxz083000@utdallas.edu2, Tammie L Borders, tammie.l.borders@lmco.com3, Victoria Flores4, Richard R. Barto, Rick.barto@lmco.com5, and Kyeongjae Cho, kjcho@utdallas.edu1. (1) Materials Science and Engineering Department, University of Texas at Dallas, Natural Science Engineering and Research Lab (NSERL), 800 West Campbell Road RL10, Richardson, TX 75080, (2) Department of Physics, University of Texas at Dallas, P.O. Box 830688, EC 36, Richardson, TX 75083, (3) Department of Chemistry, University of North Texas, 1155 Union Circle, #305070, Denton, TX 76203, (4) Lockheed Martin Aeronautics Co, P. O. Box 748, MZ: 9382, Fort Worth, TX 76101, (5) Distributed Systems Laboratory - Computational Physics, Lockheed Martin Advanced Technology Laboratories, 3 Executive Campus Suite 600, Cherry Hill, NJ 08002

The mechanical properties of nanocomposite materials are critically controlled by the failure initiation mechanisms at the interfaces between matrix and embedded fibers. In this paper, we investigate the detailed structural and mechanical properties of the interfaces between polymer and carbon fiber in the presence of carbon nanotubes (CNTs) grown from catalyst nanoparticles attached on the carbon fiber surface. Through a systematic multi-scale modeling study, we will investigate the detailed mechanisms controlling the critical failure of load transfer at the interface. Molecular dynamics (MD) simulations using the modified embedded atom method (MEAM) potential plays the central role of tracking detailed atomic structure evolution under the external loading conditions determined by continuum level analysis. We will report the MD study of CNTs and the Ni nanoparticle-CNT interface under diverse loading conditions. The findings of the multi-scale study will provide useful guidance to develop optimization strategy for the CNT reinforced polymer composite materials.

TUESDAY MORNING

CHED - Public Outreach: Better Living through Chemistry
Marriott City Center Capital B
Organized by: Sapna Gupta
Presiding: Sapna Gupta
8:00   Introductory Remarks
8:05 1145 Connecting kids, chemistry, and the community: An innovative outreach collaboration with college mentors with kids
Lon A. Porter Jr., Department of Chemistry, Wabash College, Crawfordsville, IN 47933

College Mentors for Kids is an innovative non-profit that pairs children with local college student mentors for weekly activities that expose youth to the opportunities of higher education. The program is based in Indiana and serves over 1,000 children with over 1,000 college mentors and 150 student leaders. The mission of College Mentors is to motivate youth and communities to achieve their potential by fostering inspiration to transform lives, education to change attitudes, and connections to increase opportunities. This presentation reports the ongoing efforts of Wabash College students and faculty in developing exciting and meaningful chemistry activities for the College Mentors for Kids program. These events include chemistry demonstration presentations, hands-on activities, and discussions with professional chemists. Activity planning, execution, and assessment will be discussed.

8:25 1146 Non-chemistry majors' chemistry course: An excellent tool for public outreach
Thomas E. Hagan Jr., hagan@etown.edu, Department of Chemistry and Biochemistry, Elizabethtown College, 1 Alpha Drive, Elizabethtown, PA 17022

If we, as chemists, do not articulate the benefit and utility of chemistry in people's daily lives, who else will embrace this task? In answer to this fundamental challenge, I have designed three courses, directed at non-science majors, over the past decade which place chemistry in a context to allow students to understand and appreciate the utility of chemistry in their daily lives. This has been an incredibly valuable tool in terms of “public outreach”. Students in these courses have majors which may impact the general public's perception of chemistry in the future including, but not limited to education, political science, occupational therapy, and biology. The design and execution of these courses (The Biochemistry of Working Out; Exploring the Science of Addiction; and The Chemistry and Politics of Cancer and AIDS) will be presented.

8:45 1147 Public access television: Your chemistry students can be stars!
Doris I. Lewis, Department of Chemistry and Biochemistry, Suffolk University, 41 Temple Street, Boston, MA 02114

Local television public access stations welcome new presenters, and science programming is especially desirable. Contacting a local station to request a public service announcement for National Chemistry Week, this college professor, totally inexperienced in media, found herself first interviewed on a news show and then co-producing an award-winning chemistry experiment show featuring her students. The show airs frequently after school and in the evening, and we are currently producing a new show for preschoolers. Here's a look at the final product and a behind-the-scenes account of the bloopers, editing, and technical wizardry you don't see.

8:00   Intermission
9:15 1148 Working with Navajo communities to determine environmental uranium exposure
Jani C. Ingram, jani.ingram@nau.edu, Department of Chemistry & Biochemistry, Northern Arizona University, P. O. Box 5698, Flagstaff, AZ 86011

During the 1940 – 1970's, uranium mining took place on the Navajo reservation, resulting in hundreds of abandoned mines and areas of mine waste. The issue with past mine activities continues to be a problem for the people who live near the abandoned mines on the Navajo Reservation. It has been shown by the Army Corps of Engineers, our laboratory, and others that several unregulated water wells on the Navajo Reservation have elevated levels of uranium in the water. In addition to the water, soil, plants, and livestock have shown elevated uranium. The approach is have Navajo student and faculty researchers work directly with the Navajo communities to identify areas of interest as well as in collection of the samples. The information learned from these studies is reported back to the affected Chapters

9:35 1149 Toys, polymers, magic, and food: 30+ Years of public outreach
David A. Katz, david.katz@pima.edu, Department of Chemistry, Pima Community College - West Campus, 2202 W. Anklam Rd, Tucson, AZ 85709

For more than 30 years, this author has presented both programs and hands-on workshops in schools, museums, public libraries, hotels, restaurants, fire houses, parks, and television studios to various audiences around the world. Using varied formats, major topics have included “Chemistry in the Toy Store”, “The Science of Soap Bubbles”, “Polymers”, “Magic into Science”, and “Cooking With Chemistry”. These presentations have resulted in the development of new activities and popularization of others, many of which are utilized in science education throughout the world today.

9:55   Concluding Remarks

TUESDAY MORNING

COMP, NANO - Nanomaterials Modeling and Informatics: Nanoparticles, Nanotoxicity and Molecular Machines
Salt Palace Convention Center 259
8:30   Introductory Remarks
8:35 97 Assessing the biological effects of nanoparticles using quantitative nanostructure – activity relationships
Denis Fourches, fourches@email.unc.edu1, Lin Ye, lye@email.unc.edu2, Russel J. Mumper, mumper@email.unc.edu3, and Alexander Tropsha, alex_tropsha@unc.edu1. (1) Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Beard Hall, Chapel Hill, NC 27599, (2) Laboratory for Molecular Modeling, University of North Carolina at Chapel Hill, School of Pharmacy, Chapel Hill, NC 27599, (3) Division of Molecular Pharmaceutics, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599

Evaluation of various biological effects of Manufactured Nanoparticles (MNPs) is of critical importance for nanotechnology. Experimental studies (especially, toxicological) are time-consuming, costly, and impractical calling for the development of in silico approaches. We have begun to develop Quantitative Nanostructure – Activity Relationships models where physical/chemical/geometrical properties of the MNPs such as composition, size, shape, aspect ratio, surface area, chemistry/morphology, zeta potential, chemical reactivity, etc. are used as MNPs' descriptors. Using data recently obtained from in-vitro cell viability assays (PNAS, 2008, 105, pp 7387-7392; Nat. Biotechnol., 2005, 23, pp 1418-1423) we have developed SVM-based classification and kNN-based regression models with strong external predictive power. Similar to conventional applications of QSAR modelling for the analysis of organic biomolecular datasets, these models can be used to predict activity profiles of newly designed nanomaterials and bias the design and manufacturing towards better and safer products.

9:00 98 QSAR Analysis of nanoparticle formulation performance for a diverse set of drug and polymer systems
Matthew D. Wessel, wessel@bendres.com and Tanya L. Hayden, thayden@bendres.com. Bend Research Inc, 64550 Research Road, Bend, OR 97701

Using nanomaterials for improving drug delivery systems is a new and exciting field of scientific study. Many fundamental issues remain unsolved, with one focus centered on excipient formulation performance. Here, QSAR analysis was applied to data generated from a systematic evaluation of nanoparticle formulation performance for several saccharide-based polymers (excipients) and drug-like molecules. The ability of a drug/polymer mixture to form quality nanoparticle suspensions in an aqueous solution can be measured by observing the behavior of the system over time. The resultant formulation can be classified, e.g., as good, fair or poor. A mathematical link between drug/polymer structures and performance classification has been developed. Random forest (RF) models reveal that the descriptors appearing to be of high influence are largely polymer based. This implies that polymer characteristics are the main driver of formulation performance. Such models can be used to predict the performance of new polymers in future drug formulations.

9:25 99 Identification of possible sources of nanotoxicity from carbon nanotubes
Anton J Hopfinger, hopfingr@gmail.com, College of Pharmacy, University of New Mexico, MSC 09 5360, Albuquerque, NM 87131-0001 and Jianzhong Liu, liujzus@gmail.com, The Chem21 Group, Inc, 1780 Wilson Drive, Lake Forest, IL 60045.

Possible sources of cellular toxicity due to the insertion of a carbon nanotube into a dimyristoylphosphatidylcholine (DMPC) membrane bilayer were explored using the membrane-interaction (MI-) QSAR methodology. Two large changes in the bilayer occur due to insertion of the carbon nanotube. First, there is an alteration in the packing of the DMPC bilayer molecules which extends at least 18 Å from the nanotube, and includes the creation of a relatively open, unoccupied cylindrical ring of 2 to 4 Å thickness directly around the nanotube. Secondly, the same bilayer structure which undergoes the change in structural organization also becomes much more rigid than when the nanotube is not inserted. Next, the affinities, expressed by log kb values, of 23 biologically active molecules to a carbon nanotube were estimated by molecular dynamics simulation, and then compared to the observed and estimated binding affinities of eight ligands to human serum albumin, HSA. The range of log kb values over the set of nanotube ligands is 0.25 to 7.14. Some ligands, like PGI2, bind in the log kb = 7 range which corresponds to the lower limit of known drugs. Such significant levels of binding of biologically relevant compounds to carbon nanotubes could lead to alterations in the normal pharmacodynamic profiles of these high affinity compounds and be a source of toxicity.

9:50   Intermission
10:05 100 Modeling of multiblade molecular turbines
Jaroslav Vacek, vacek@eefus.colorado.edu1, Alexandr Prokop, prokop@uochb.cas.cz1, Jana Chocholoušová, jana@eefus.colorado.edu1, and Josef Michl, michl@eefus.colorado.edu2. (1) Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic, (2) Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309-0215

Two- to six-bladed molecular turbines were designed and modeled in the computer. The structures are based on 10- and 12-vertex carboranes (C2B8, C2B10, CB11-) and mounted on molecular grids or in metallo-organic frameworks. Newton's laws and Universal Force Field were used to study the response of molecular turbines to external flows and electric fields. Simple properties such as rotation barriers, friction and turbine efficiencies were extracted from the simulations. The results suggest that for turbines with more than three blades the efficiency decreases with an increasing number of blades.

10:30 101 Optical absorption and EPR spectra of gold and silver nanoparticles
Christine M. Aikens, cmaikens@ksu.edu, Department of Chemistry, Kansas State University, 111 Willard Hall, Manhattan, KS 66506 and Rongchao Jin, rongchao@andrew.cmu.edu, Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213

Noble metal nanoparticles have been employed as biolabels for many years and have potential applications in sensing and photonics. However, numerous aspects of these systems remain unclear including the origins of their optical absorption spectra, ligand exchange reactions, and growth mechanisms. Recent crystal structure determination of small gold nanoparticles is currently enabling in-depth research into the properties and reactivity of these systems.

Small (< 2 nm) nanoparticles display multiple peaks in their optical absorption spectra rather than the strong plasmon resonance peak of larger nanoparticles. This characteristic is likely due in part to the structure of these systems. In this work, time-dependent density functional theory (TDDFT) is employed to calculate the optical absorption of the anionic Au25 nanoparticle and its silver and mixed metal analogs. The level of theory required to accurately compute the core structure and optical absorption spectrum of these systems is discussed. Precise core geometries are required in order to obtain good predictions for the splitting between the first two spectral peaks. The model potential used to compute the excitation spectrum is critical, but solvent effects play a relatively minor role.

The crystal structure of the neutral Au25 nanoparticle has also been solved recently, and experimental EPR data shows that the structure has a single unpaired electron. Density functional theory calculations predict the g tensor and hyperfine coupling elements in good agreement with experiment, and enable explanation of the axial nature of the EPR data.

10:55 102 Understanding the molecular mechanisms underlying the nucleation and growth of nanoparticles
Jerome Delhommelle, jdelhommelle@chem.und.edu and Caroline Desgranges, cdesgranges@chem.und.edu. Department of Chemistry, University of North Dakota, 151 Cornell Street Stop 9024, Grand Forks, ND 58201

Understanding the nucleation and growth is of key importance for many applications e.g. for metal nanoparticles and catalysts. In particular, it is crucial to control the morphology as well as the structure of the crystallites formed during the crystallization process. When and how the selection of a specific structure (or polymorph) occurs remains a long-standing issue. This is a very complex problem, resulting from a subtle interplay between thermodynamics and kinetics. Solving this issue has remained elusive so far, even on simple model systems composed of spherical particles. In this talk, we use molecular simulations to understand the molecular mechanisms underlying the formation of metal and semi-conductor nanoparticles. Using accurate many-body potential to model our systems, we carry out two different types of molecular simulations corresponding to the two steps of nucleation and growth. We first examine the formation of a nucleus of a critical size, which is an activated process, and therefore requires the use of sampling methods suited to study rare events. We then carefully study the subsequent evolution of the post-critical nucleus, both in terms of size and structure. Our simulation results shed light on the molecular mechanisms underlying the structure selection process during the crystallization process.

11:20 103 Dissipative particle dynamics simulation of the formation and stabilization of iron nanoparticle
Hongyu Zhang, zhanghyu@hdpu.edu.cn, State Key Laboratory for Heavy Oil Processing, School of Chemistry & Chemical Engineering, China University of Petroleum, Dongying, Shandong 257061, China and Guohe Que, State Key Laboratory of Heavy Oil Processing, School of Chemistry & Chemical Engineering, China University of Petroleum, Dongying, Shandong 257061, China.

So far, there are not yet suitable methods for investigating the dynamic process of iron nanoparticle formation of ion atoms in liquid phase. In the present study, the Dissipative Particle Dynamics (DPD) method was employed to simulate the ion nanoparticles formation process of ion atoms in hexadecane solvent and in the presence of stabilizers. The initial state of iron nanoparticle formation was defined as the disorder situation of iron atoms produced by hydrogenation of acetylacetonate ion. It was found that the repulsive force between iron clusters and the solvent is the driving force to arose the aggregation of iron atoms, and that the adsorption of stabilizers on the iron nanoparticles could prevent the growth of nanoparticles. The box size and time scale in the simulation space were further investigated. The DPD simulation results of iron nanoparticle, hexadecane and stabilizers system agreed well with our experiment data.

TUESDAY MORNING

CHED - Online Resources for Chemical Education: Green and Organic Chemistry Applications
Marriott City Center Olympus B
Organized by: Robert E. Belford, John H. Penn
Presiding: Robert M. Hanson
8:30   Introductory Remarks
8:35 1169 Online tutorials for the organic chemistry laboratory
Laurie S. Starkey, lsstarkey@csupomona.edu, Department of Chemistry, California State Polytechnic University, Pomona, 3801 West Temple Ave., Pomona, CA 91768

In order to improve students' preparation for Organic Chemistry lab, a series of online tutorials were created using Adobe Presenter. Each tutorial focuses on a lab technique (distillation, extraction, TLC, crystallization and melting point). The theory and background of each technique is presented, along with streaming video demonstrations. The tutorials have been found to effectively prepare students for lab and the student response has been very favorable. http://www.csupomona.edu/~lsstarkey/ochemlab

8:55 1170 Using short video tutorials for teaching organic spectroscopy
Arno Kraft, A.Kraft@hw.ac.uk and Claire Cruickshank, cc117@hw.ac.uk. Chemistry, School of Engineering & Physical Sciences, Heriot-Watt University, Riccarton, Edinburgh, EH14 4AS, United Kingdom

The structural identification of organic compounds uses a combination of spectroscopic techniques. Even an introductory lecture course on this topic could easily encompass 10 lectures or a whole semester. It is also just as easily forgotten and the material needs to be revised by students regularly. We present our experience with short (8 - 15 minutes) videos designed to introduce students to the concepts of fragmentation pattern in mass spectrometry, as well as the analysis of infrared, ultraviolet-visible and 1H NMR spectra. In addition to a fast pace and emphasis on key features, we avoided the normal "Powerpoint" lecture format by presenting the material on a whiteboard using simple visual effects. Students can either stream videos on the web or download them for viewing with an mp4 player. Advantages and disadvantages of this approach, and the impact on student understanding and comprehension will be discussed.

9:15 1171 Does practice really make perfect?
John H. Penn, John.Penn@mail.wvu.edu and Abdulrahman Al-Shammari. Department of Chemistry, West Virginia University, P.O. Box 6045, Morgantown, WV 26506-6045

Our group has developed the WE_LEARN system for organic chemistry to be a “Practice Makes Perfect” system. A basic assumption of this system, and of many teachers/professors, is that more time on task translates to better mastery of the subject matter. In this presentation, this assumption is challenged by analyzing over 1,000,000 student attempts on assignments which have been collected over several years of usage in order to evaluate the question of whether a correlation between the amount of time on the subject matter and the course mastery (e.g., final grade, final exam mark) does, indeed, exist.

9:35   Intermission
9:45 1172 Synthesis Explorer: Organic chemistry tutorial system for multistep synthesis and mechanism problems with personalized assessment and adaptive problem generation
Jonathan H. Chen, chenjh@uci.edu and Pierre Baldi, pfbaldi@uci.edu. Institute for Genomics and Bioinformatics, School of Information and Computer Sciences, University of California, Irvine, Irvine, CA 92697

Synthesis Explorer is an interactive tutorial system for organic chemistry that can generate a virtually limitless number of multi-step synthesis design and reaction mechanism problems with support for inquiry-based learning. This electronic tutor is powered by an underlying reaction expert system, comprising over 80 reagent models and 1,500 manually-curated reaction pattern rules, giving it inherent predictive power spanning the undergraduate organic chemistry curriculum. By mapping the relationships between these rules into a hierarchical subject dependency graph, the system can automatically assess the student's current knowledge state. This in turn enables the system to dynamically adapt to the student's knowledge. By generating personalized problems of appropriate difficulty that specifically target material at the boundary of a student's current knowledge the system can optimize learning trajectories. Pedagogical experiments in undergraduate classes indicate that the system can improve average student examination performance by ~10%. The system is accessible at http://cdb.ics.uci.edu.

10:05 1173 Online tools for teaching green chemistry: Green Chemistry Resource Exchange and NEMI
Jennifer L. Young, j_young3@acs.org and Robert Peoples III, b_peoples@acs.org. ACS Green Chemistry Institute, American Chemical Society, 1155 Sixteenth Street, NW, Washington, DC 20036

The ACS Green Chemistry Institute® has developed two online tools that can be used for teaching green chemistry. The Green Chemistry Resource Exchange (www.greenchemex.org) is a database of green chemistry technologies and information resources. This tool can be helpful for bringing green chemistry examples into the classroom. The database is searchable so the instructor can easily find appropriate academic and industrial examples of green chemistry that tie into the topic that the class is covering.

The second online tool, the National Environmental Methods Index (NEMI; www.nemi.gov), is a database that can be used for bringing green chemistry concepts into teaching analytical chemistry and environmental chemistry testing methodologies. In the database of analytical methods, many of the testing methods have been evaluated and assigned greenness profiles. The greenness profiles consider four criteria: if a chemical used in the method is persistent, bioaccumulative, and toxic (PBT); if a chemical used in the method is hazardous; if the pH is greater than 2 or less than 12; and if the amount of waste generated is greater than 50g. This online tool can be useful for comparing the greenness of methods and teaching about green analytical chemistry.

10:25 1174 New features of the Greener Education Materials database
Julie A. Haack, jhaack@uoregon.edu, Department of Chemistry, University of Oregon, 1253 University of Oregon, Eugene, OR 97403-1253

GEMs is an interactive, web-based database of Greener Education Materials for Chemists. The database is designed to be a comprehensive resource of educational materials including laboratory exercises, lecture materials, course syllabi and multimedia content that illustrate chemical concepts important for green chemistry. GEMs has become a focal point for facilitating a community-based approach to curriculum development. Because green chemistry represents a principle-based approach to the design and manufacture of chemical products and processes, it is providing educators with a uniquely flexible and interdisciplinary framework for the development of new education materials. This paper will describe two new features of the database that provide additional resources (e.g., ideas for implementation, assessment materials, and links to related resources) and a forum for capturing and sharing educators experiences and recommendations regarding adoption of these materials. The URL for the GEMs database is http://greenchem.uoregon.edu/gems.html.

10:45   Intermission
10:55   Discussion

TUESDAY AFTERNOON

COMP, NANO - Nanomaterials Modeling and Informatics: Nanostructure Modeling with Simulation and DFT
Salt Palace Convention Center 259
Organized by: Curt M. Breneman
Presiding: Curt M. Breneman
1:30   Introductory Remarks
1:35 117 Controlling C60 self-assembly via tethering of a single PEO chain: A simulation study
Justin B. Hooper, J.B.Hooper@utah.edu, Dmitry Bedrov, bedrov@cluster2.mse.utah.edu, and Grant D. Smith, gsmith2@gibbon.mse.utah.edu. Department of Materials Science and Engineering, University of Utah, 122 S. Central Campus Dr, Salt Lake City, UT 84112

We have utilized coarse-grained molecular dynamics to investigate the controlled self-assembly of small, narrowly distributed C60 fullerene clusters via grafting of a single poly(ethylene oxide) (PEO) chain. We investigate the effect of both architecture (linear or star) and molecular weight in controlling the ability to promote the stabilization of small, stable fullerene clusters which resemble an inverted micelle phase, with the fullerene acting to form the micelle core. By using molecular weight and architecture as independent control variables, we demonstrate the ability to form clusters of varying size distributions and shape. We find that the tethered nanoparticles behave similarly to self-assembling lipid systems, with the particulate nature of the nanoparticle core causing quantitative variations in the observed behavior due to cluster packing constraints.

2:00 118 Morphology and rheology of the blend of amphiphilic ABA and AB block copolymers: DPD simulation study
Yelena R. Sliozberg, yelena.r.sliozberg@arl.army.mil1, Jan W. Andzelm, jandzelm@arl.army.mil1, John K. Brennan1, Mark VanLandingham1, Victor Pryamitsyn2, and Venkat Ganesan, venkat@che.utexas.edu2. (1) Weapons and Materials Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005-5069, (2) Department of Chemical Engineering, University of Texas at Austin, 1 University Station C0400, Austin, TX 78712

Gel systems based on self-assembled blend of amphiphilic ABA and AB block copolymers form the stable, spatially extended networks with a tunable viscoelastic behavior. The viscoelastic properties and morphology have been calculated employing a non-equilibrium oscillatory shear technique used with dissipative particle dynamics method (DPD), where the repulsion parameters were chosen according to the Flory-Huggins theory of polymer interactions. We have observed that addition of AB diblock copolymer increases relative number of bridgelike chains in the copolymer network with comparison of the pure ABA triblock. The addition of AB diblock also increases the micelle size for the low copolymer concentration and does not have significant effect on the micellar size for the higher concentrations. We have demonstrated that our simulation results are in good qualitative agreement with the experimental data.

2:25 119 Brownian dynamics modeling of charge mobility on single conjugated polymer chains in solution
David J. Yaron, yaron@cmu.edu and Xiaochen Cai, xiaochen@andrew.cmu.edu. Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave., Pittsburgh, PA 15213

The high-frequency (GHz) mobility of charges on isolated conjugated polymers can now be measured in solution, providing detailed information on the intrinsic mobility of organic materials. Most current calculations of this mobility are based on propagation of the time-dependent Schroedinger equation on a disordered chain. Here, we assume instead that the wavepacket dephases rapidly in solution, and that the mobility reflects the tendency of a charge to self-localize on the chain and planarize the region upon which it is localized. Our model treats the polymer as a linear chain of sites with electronic couplings that vary with torsional angle, with the solvent included via Brownian dynamics. The parameters that determine the randomized force applied to the torsional angles are directly related to the rotational diffusion time of a single phenyl ring in solution. The results therefore provide an estimate for the polaron mobility as a function of rotational diffusion time.

2:50   Intermission
3:05 120 Effect of a Stone-Wales defect on Li+ binding with (6,6) armchair single-walled carbon nanotube and graphene sheet
T. C. Dinadayalane, dina@ccmsi.us, Tomekia M. Simeon, and Jerzy Leszczynski, jerzy@ccmsi.us. Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, 1400 JR Lynch Street, PO Box 17910, Jackson, MS 39217

Interactions of Li+ on the external and internal surfaces of defect-free and Stone-Wales defective (6,6) armchair single-walled carbon nanotubes have been investigated using density functional theory. Comparisons of the structures and interaction energies were made between (6,6) SWNT and graphene sheet in order to examine the effect of curvature on Li+ binding. The results indicate that the internal surface of nanotube has slightly stronger preference for Li+ adsorption than the external surface in both defect-free and Stone-Wales defective tubes with few exceptions at the defect region. Binding of Li+ affects the band gaps of nanotube as well as graphene sheet. The endohedral complexes possess higher values of HOMO-LUMO gap than exohedral complexes for both defect-free and defective tubes. Substantial electron charge transfer takes place from nanotube to Li+ ion. The present study reveals that the diffusion of Li+ inside the nanotube can take place more easily than outside the tube.

3:30 121 Architecture of transition metal monatomic strings on boron-doped carbon nanotubes: A density-functional theory study
Wei An, weian@eng.ua.edu, Department of Chemical and Biological Engineering, University of Alabama, Tuscaloosa, AL 35487 and C. Heath Turner, hturner@eng.ua.edu, Department of Chemical & Biological Engineering, University of Alabama, Box 870203, Tuscaloosa, AL 35487

Further advancement of CNT-based nanoelectronics is impeded by constructing precisely-controlled interconnections. A central issue is how to achieve well-defined molecular interactions among the building blocks, which is of paramount importance to the molecular assembly and stability of future devices. As a counterpart to CNTs, metal nanowires have shown potential for microelectronic applications. The thinnest nanowires, i.e., monatomic chains, of several transition metals (TMs), including gold, platinum, and silver, have already been experimentally produced and observed by high-resolution transmission electron microscopy. Here, we report the first theoretical evidence for the molecular architecture of TM-string supported on boron-doped single-walled CNTs (B-SWCNTs), exhibiting high stability and unexpected electronic properties. The B-SWCNTs-templated TM strings demonstrate strong molecular recognition, leading to the self-assembly of TM atoms, with well-defined covalent bonds. The TM strings studied here include Au, Pt, Ru, Pd, Ag, Co, Ni, Cu, W, and Ti, which are well-known for their technical importance to nanoelectronics and nanocatalysis.

3:55 122 Ab initio and DFT studies of atomic hydrogen chemisorption on model graphite compounds
Ying Wang, ywang@iar.nagoya-u.ac.jp1, Stephan Irle, sirle@iar.nagoya-u.ac.jp1, and Keiji Morokuma, morokuma@emory.edu2. (1) Institute for Advanced Research and Department of Chemistry, Nagoya University, Furu-cho, Chikusa-ku, Nagoya, 464-8602, Japan, (2) Fukui Institute for Fundamental Chemistry (Department of Chemistry), Kyoto University (Emory University), 34-4 Takano Nishihiraki-cho, Sakyo-ku, Kyoto, 606-8103, Japan

Chemical adsorption of hydrogen atoms on graphite surfaces has attracted considerable interest due to its relevance for a broad range of areas including plasma/fusion physics, interstellar chemistry, and hydrogen storage. Remarkably, a rigorous benchmark of chemisorption barrier heights and potential wells predicted by widely applied density functionals such as GGA or B3LYP has not yet been reported. Obviously, molecular size represents a problem when attempting to compare DFT energetics to highly accurate ab initio levels of theory. Pyrene C16H10 and coronene C24H12 represent probably the smallest suitable compounds to model H attack on the graphite (0001) plane. Here, we show that the size effect is nearly negligible due to the surprisingly local character of the overall H-C interaction.

Our study presents counterpoise-corrected UGGA, UB3LYP, and ROMP2, ROCCSD, and ROCCSD(T) potential energy curves (PECs) based on relaxed-scan UB3LYP/cc-pVDZ geometries for the approach of atomic hydrogen head-on to one of the carbon atoms of the central carbon hexagon (site A), the midpoint of two neighbored central carbon atoms (site B), and the midpoint of a central hexagon (site C). Site A attack leads to the only global potential energy minimum corresponding to chemisorbed H (relative energy for CCSD(T) around -0.4 eV), and a barrier (CCSD(T): 0.5 eV) for the H approach. For site B attack, we found the existence of a shoulder in case of coronene + H, and a purely repulsive wall for pyrene + H. Site C is purely repulsive. Interestingly, ROCCSD(T)//UB3LYP PECs are close to that of straightforward UB3LYP, while commonly employed UGGA is much too attractive and does not possess a barrier for the H attack.

WEDNESDAY MORNING

CHED - Online Resources for Chemical Education: General Chemistry Applications
Marriott City Center Olympus B
Organized by: Robert E. Belford, John H. Penn
Presiding: John H. Penn
8:30   Introductory Remarks
8:35 1241 First-year chemistry course text designed for the 'net generation
Steven G. Wood, steven_wood@byu.edu, Department of Chemistry and Biochemistry, Brigham Young University, C-100 BNSN, Provo, UT 84602

For sometime now we have been working on a project to design and provide visually rich and network-delivered general chemistry content. As this project has progressed, we have arrived at a format that allows for the presentation of a talking head video simultaneously accompanied by visual media such as, virtual blackboard presentations, photos, video clips, and animations all designed to support and illustrate the material. In addition, we have created inline self-assessment quizzes and problem solving video tutorials as learning aids. This format provides the student with a concurrent presentation of visual elements and oral delivery of the content as an alternative to the tradition printed textbook. The content and features of a representative sample of these materials will be presented and a brief discussion of their potential impact on teaching and learning.

8:55 1242 Meeting student needs: An inexpensive internet-based chemistry textbook
Mark A. Bishop, mbishop@mpc.edu, Department of Chemistry, Monterey Peninsula College, 980 Fremont Blvd., Monterey, CA 93940

As both the costs of textbooks and student interest in computer-based instruction rise, it seems to make sense to provide low-cost, internet-based textbooks. This presentation describes one such text, An Introduction to Chemistry by Mark Bishop, found at preparatorychemistry.com. There will be a description of the novel approach to pricing this text so that the student cost can vary from free to $20 to $79.95, depending on students' financial needs and whether the student wants the online version or a printed text. The various components of the web-text will be described - PDF files of the text and study guide, flash-based audio presentations, animations, tutorials, glossary quizzes, concept maps, jmol structures, chapter checklists, and more. There will also be a description of the tools necessary to create your own such text.

9:15 1243 Quantitative analysis of video based instruction to enhance understanding in general chemistry
Theodore J. Kaiser, ted.kaiser@usma.edu, Marc Franciszkowicz, marc.franciszkowicz@usma.edu, and Dawn E. Riegner, dawn.riegner@usma.edu. Department of Chemistry and Life Science, United States Military Academy, ATTN: MADN-CHM-LS, 646 Swift Road, West Point, NY 10996

In the second year of the program, our methodology seeks to utilize screen capture software to create Video-based Additional Instruction (VAI) for General Chemistry in order to foster problem solving skills and conceptual understanding. The supplemental resource was linked to an online syllabus which allowed students to seek or pull content as needed. Using a log-in based system, we are able to quantify individual usage of particular materials and correlate that usage with student performance on related questions on course-wide graded events. This research also explores patterns of usage, whether students access the material before or after the scheduled lesson date (as preparation or review) and when they access it with respect to the administration of graded events and correlates the relative success of each habit. Additionally, this work analyzes student feedback who either outperformed or underperformed with respect to their anticipated scores, correlating that performance with VAI usage.

9:35   Intermission
9:45 1244 OWLBook, an integrated, assignable electronic text
William J. Vining, viningwj@oneonta.edu1, Susan M Young, youngs@hartwick.edu2, Roberta O. Day3, and Beatrice Botch, bbotch@chem.umass.edu3. (1) Department of Chemistry, State University of New York at Oneonta, College at Oneonta, Oneonta, NY 13820, (2) Department of Chemistry, Hartwick College, 1 Hartwick Drive, Oneonta, NY 13820, (3) Department of Chemistry, University of Massachusetts, Amherst, MA 01003

This presentation will review the creation and preliminary testing of an assignable, fully integrated online textbook and homework system for general chemistry. This project is an extension of the OWL electronic learning system and involves the blending of text, problem-based homework, and interactive modules. While the organization of the material is traditional in order and scope, the presentation intermixes noninteractive material such as static explanations, video examples, and whiteboard problem solutions with interactive and assignable figure-based exercises, concept simulations, tutorials and problem-based homework. The principal goal of the project is to create a system in which the students experience “text” and assignable homework as an integrated whole. Results from preliminary tests with two classes will be presented, highlighting how students navigate the system, which parts they do and do not use, and how assignability influences their decisions as to how to use the system.

10:05 1245 Cross-disciplinary molecular science education in introductory science courses
David J. Yaron, yaron@cmu.edu1, Donald R. Sadoway, dsadoway@mit.edu2, Laura M. Bartolo, lbartolo@kent.edu3, Gaea Leinhardt4, Colin Ashe, cashe@mit.edu2, John J Portman, jportman@kent.edu5, W. Craig Carter6, Michael Karabinos, mk7@andrew.cmu.edu1, and Jodi Davenport7. (1) Department of Chemistry, Carnegie Mellon University, 4400 Fifth Ave., Pittsburgh, PA 15213, (2) Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Room 8-203, Cambridge, MA 02139-4307, (3) Materials Informatics Lab, Kent State University, 036 Science Research Building, Kent, OH 44242, (4) Learning Research and Development Center (LRDC), University of Pittsburgh, Pittsburgh, PA, (5) Department of Physics, Kent State University, Kent, OH 44242, (6) Department of Materials Science and Engineering, MIT, Room 13-5095, 77 Massachusetts Ave., Cambridge, MA 02139, (7) Department of Psychology, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA 15213

This paper will present a set of online instructional materials that are designed for use in discipline-specific courses, yet help students to draw connections between disciplines. The initial target courses include chemistry, materials science and biology. The disciplines share goals related to molecular science and, although the focus and details may differ, "recurring patterns" appear in the explanatory frameworks and tools employed in each of the disciplines. The goal of our instructional materials is to help make these recurring patterns explicit for students, such that they can integrate the ideas across disciplines and construct a coherent and robust set of knowledge. The materials we have developed to date are related to the use of free energy landscapes to understand the effects of temperature on molecular processes. The materials are housed in the Materials Digital Library (www.matdl.org).

10:25   Intermission
10:35   Discussion

 

 

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