Indianapolis, Nov. 3-8, 2002
[21001] Frontiers in Nanoscience and Technology [Invited papers only] This session will consist of invited talks by leaders in the field of nanotechnology. They will be asked to summarize the state of the field and the future opportunities, and the role that modeling and simulation will play. Peter Cummings, U. Tennessee Sharon Glotzer, U. Michigan
[21002] and [21016] Modeling Thermophysical Properties on the Nanoscale I and II Nanoscale simulations of thermophysical properties have been performed for nearly 40 years, yet they remain as an area of great interest and practical utility. In this session we are seeking papers that address all aspects of molecular scale thermophysical property simulations, including applications of new or improved force fields, applications of theory coupled with molecular simulation, phase behavior simulation, molecular design of materials with pre-specified physical properties and applications of multi-time scale simulations that better address phenomenological behavior of materials. Rajesh Khare, Accelrys Jim Ely, CSM
[21004] Molecular Design of Nanostructured Materials Papers are sought describing molecular design of nanostructured materials. Computational chemistry, molecular simulations, meso-scale simulations, and macro-scale (e.g., lattice) simulations capitalizing on molecular-level information are welcome. Experimental confirmations or parallels to computational work are more than appropriate! Paulette Clancy, Cornell Alon McCormick, Minnesota
[21005] Molecular Modeling and Design of Nanostructured Adsorbents Papers are sought which describe the molecular modeling and design of nanostructured adsorbents. Descriptions and analysis of novel pore morphologies and chemistries are especially encouraged, as are new computational/modeling techniques and approaches. Lev Gelb, FSU Alexander Neimark, TRI/Princeton
[21006] Theory, Modeling and Simulation of Nanoscale Systems This session invites papers on theoretical and computational aspects of modeling nanoscale systems. Nanoscale systems is broadly construed, and may include, e.g., nano-devices or devices designed at the nanoscale; nanostructured materials, including nanocomposites or materials designed or engineered at the nanoscale; individual or assemblies of nanoparticles and other nano-objects; and systems where the presence of nanoscopic dimensions produces novel phenomena, such as nanoscale gaps and pores. Aspects of interest may include but are not limited to, synthesis, self- or guided assembly, transport, phase behavior, characterization, processing, and property prediction. Papers focusing on either the development or application of theoretical or computational methods, and in particular on bridging relevant length and time scales, are welcome. Sharon Glotzer, Michigan Richard McClurg, Minnesota
[21007] Multiscale Modeling of Chemical and Materials Processing Modeling phenomena in materials growth, processing, and device performance over multiple, interconnected length and time scales is emerging as one of the most challenging mathematical and computational challenges for the new decade. Papers focusing on mathematical and numerical algorithms of integration of quantum-molecular, molecular-continuum, and mesoscopic scale models are solicited. Dion Vlachos, Delaware Dimitris Maroudas, U. Massachusetts
[21008] Methods for Advancing Length and Time Scales in Modeling Nanostructured Materials Molecular simulation has long been employed to elucidate molecular-scale phenomena as well as the relationship of molecular behavior to macroscopic properties. This session seeks papers from researchers working the area of molecular simulation methods development as well as supporting computational abilities such as massively parallel algorithms development and problem set-up and analysis tools. Ideally, the work discussed should include examples of application in more than one area to demonstrate the usefulness and relevancy of the approach. Grant Heffelfinger, Sandia Gary Huber, UCSD
[21010] Recent Advances in Molecular Simulation II: Advanced Monte Carlo Techniques Papers are sought which describe recent advances in molecular simulation using advanced Monte Carlo techniques. Marcus Martin, Sandia Laura Frink, Sandia
[21011] Development and Validation of Intermolecular Potentials for Industrial Applications Papers are sought which describe development and validation of intermolecular potentials for industrial applications. Preference will be given to papers that focus on complex systems (e.g., multicomponent mixtures, variety of different functional groups) relevant for the chemical and pharmaceutical industries. Ilja Siepmann, Minnesota Clare McCabe, CSM
[21012] and [21015] Applying Computational Chemistry and Molecular Simulations: I. Properties and Applying Computational Chemistry and Molecular Simulations: II. Functionalties Quantum chemistry and molecular simulation have impacted areas of chemical engineering ranging from oil production to petrochemicals to catalyst development to polymeric materials to electronics to agricultural chemicals to pharmaceuticals. Papers are sought which describe such applications, discussing difficulties as well as successes. Phil Westmoreland, U. Massachusetts Cristina Thomas, 3M
[21013] Advances in Molecular Modeling of Electrocatalysis Electrocatalytic processes defined as adsorption and reactions taking place at an electrode/electrolyte interfacial region are the heart of electrochemical power sources such as fuel cells. Improvements in electrocatalysis are top priorities for the efficiency of electrochemical power devices. We seek contributions that deal with the application of first-principles techniques for the understanding and design of electrocatalytic materials and processes. Such techniques include quantum and classical electronic structure and molecular dynamics, and methods bridging several time and length scales. Perla Balbuena, S. Carolina Manos Mavrikakis, Wisconsin
[08020] Multiscale Characterization and Modeling of Polymers Polymeric materials are notable for the wide range of length and time scales over which their properties are manifested. This session covers experimental, theoretical and simulation studies which seek to address issues requiring characterization or control on multiple length and/or time scales. The range of topics covers all polymeric materials, including glassy and semicrystalline polymers, block copolymers, self-assembling and hierarchically structured materials. Some typical examples are new or combined characterization methods which detect on multiple scales simultaneously, theoretical studies which connect behavior at one scale to properties at another, and new computational approaches which bridge one scale to another. Greg Rutledge, MIT Mike Greenfield, U Rhode Island
[08021] Polymers for Photonics and Microelectronic Applications Although photonics and microelectronic materials have been largely inorganic (silica and silicon), organic molecules and polymers are playing larger roles in the further development of these technologies because of their ease in processing, relative cost, and versatile chemistry. These new advances add to traditional contributions polymeric materials have given these industries in applications such as patterning with photoresists. This session seeks papers addressing the use, development, and/or integration of polymeric materials for photonics or microelectronics applications. Topics of interest include experimental, theoretical, or computational studies of issues relating to polymeric materials used as photoresists for microlithography, the fabrication of organic transistors and integrated circuits, the synthesis and characterization of polymers with unique optical properties, electrically conducting or semiconducting polymers with tunable properties, and the fabrication of waveguiding and photonic bandgap materials. Eric Lin, NIST Paulette Clancy, Cornell
[10A09] Obtaining Physical and Chemical Properties for Process Design by Computational Chemistry Novel methods for obtaining physical and chemical properties for process design through computational chemistry are being solicited. Whenever possible, submissions should describe the computer resources needed to obtain useful computational results in a timely manner. Also, experimentally derived data that validate the computational results should be presented if available. Peter Cummings, U. Tennessee Luke Achenie, U. Conn.
[10D08] Theory and Simulation at the Mesoscale Papers on theory, modeling and simulation of physical and chemical phenomena at the mesoscale will be presented in this session. Sharon Glotzer, U. Michigan Radhakrishna Sureshkumar, Washington U.
[12003] Process Innovation using Molecular-Based Modeling Papers can be chemistry or engineering based. As an example, one author will be presenting a paper on using computational chemistry in the development of a liquid/liquid extraction process for extracting sulfur compounds out of gasoline. Kamlesh Bhatia, Dupont Mark A. Plummer
[20020] Applications of Molecular Simulations and Computational Chemistry to Heterogeneous Catalysis Papers are solicited on the application of quantum chemical (ab initio methods, density functional theory, etc.) and statistical mechanical (Monte-Carlo, molecular dynamics, transition-state theory, etc.) simulation methods to heterogeneous catalysis. The focus is on chemical kinetics and on the interaction of transport phenomena and catalysis. Contributions comparing computational work with experiments, and on the use of computational chemistry in practical applications are especially welcomed. Vadim Guliants, Cincinnati Marc-Olivier Coppens, Delft University of Technology
[20021] Toward Rational Catalyst Design: First Principles Theory and Experiments The design of most industrial catalysts has been the result of serendipity or laborious trial-and-error strategies. Our understanding of both homogeneous as well as heterogeneous catalysis, however, has reached a stage where rational design strategies are possible. These ideas when coupled with high-throughput strategies may revolutionize catalyst discovery approaches. We therefore welcome papers that describe rational design strategies and their application. We hope to strike a balance between theoretical, modeling, synthesis, and experiment papers. Papers should have an emphasis, however, on design strategies. Jan Lerou, Novodynamics Matt Neurock, U. Virginia
[20022] Synthesis of Nanostructured Catalytic Materials: Experiment and Simulation Catalytic events happen at the atomic scale on a variety of surfaces and in confined spaces of several types of cage-like materials. The nature of the active site and their associated catalytic activity and selectivity can - in principle - be manipulated by altering the atomic composition and geometry at the nanometer scale. Combining theory with experiment can guide the rational design and sythesis of the most appropriate catalytic site for specific applications. We invite both theoretical and experimental contributions addressing: (1) the atomic-scale design, synthesis, and characterization of nanostructured catalytic materials, and (2) the mechanistic understanding of the reactivity of these materials. Manos Mavrikakis, Wisconsin Anne Chaka, NIST
Other sessions that may also be of interest are in Group 20 (Catalysis and Reaction Engineering), Group 2 (Separations), Group 1 (Engineering Science and Fundamentals, and Group 8 (Materials Science and Engineering Division), including: [02E05] Theory and Simulation of Adsorption (Areas 2e and 1a) [01F02] Molecular Thermodynamics and Simulations in Compressed Fluids (Areas 1f and 1a) [08003] Molecular Simulation of Materials Processes (Group 8, Area 1a, Topical T1) [20004] Understanding Reactivity (Group 20) [20005] Reaction Pathway Analysis (Group 20) [01A04] Water in Inhomogeneous Environments (Area 1a) We look forward to seeing you in Indianapolis!
