| Day |
Room |
Title |
Chairs
| Sponsors
|
| |
|
|
|
|
| |
|
Sunday, November 4 |
|
|
Sun,
Nov
4,
9 AM-
Noon |
|
Tutorial: Molecularly Based Modeling for Materials and Chemicals
Applications; Part I: Molecular Simulations
|
Peter J. Ludovice,
Associate Professor of Chemical Engineering, Georgia Institute of
Technology, Atlanta;
Nick Reynolds, Director of Materials Science Scientific Support,
Accelrys |
21,
Accelrys,
Gaussian,
CAChe/Fujitsu
|
Sun,
Nov
4,
1:30-
4:30
PM |
|
Tutorial: Molecularly Based Modeling for Materials and Chemicals
Applications; Part II: Quantum Chemistry
|
Michael J.
Frisch, President, Gaussian Inc.;
David A. Gallagher, Vice President and Director of Sales and
Marketing, CAChe Group, Fujitsu;
Phillip R. Westmoreland, Professor of Chemical Engineering,
University of Massachusetts, Amherst
| 21,
Accelrys,
Gaussian,
CAChe/Fujitsu
|
| |
|
|
|
|
| |
|
Monday morning, November 5 |
|
|
Mon
AM,
Nov
5 |
Reno
Ballroom |
[1] Plenary Session: Topical Conference on Applying Molecular
Simulations and Computational Chemistry
Invited presentations will feature industrial experience
and scientific advances in molecularly based modeling.
|
Grant S.
Heffelfinger, Sandia National Laboratories, gsheffe@sandia.gov
Phillip R. Westmoreland, University of Massachusetts, westm@ecs.umass.edu |
21
|
| |
|
|
|
|
| |
|
Monday afternoon, November 5 |
|
|
Mon
PM,
Nov
5 |
Crystal
1 |
[2] Plenary Session: Teaching Molecular and Materials
Modeling
This session emphasizes methods of using and teaching about molecularly
based modeling in the undergraduate and graduate curriculum. It will
begin after the Area 1a Lecture by Thanos Panagiotopoulos (described
below).
|
Carol K. Hall, NC
State University, hall@turbo.che.ncsu.edu
H. Scott Fogler, University of Michigan, sfogler@umich.edu |
21
|
Mon
PM,
Nov
5 |
Reno
Ballroom |
[113] Thermodynamic Properties and Phase Behavior I: Area 1a
Plenary Lecture Session
This year's plenary lecturer is Prof. Athanassios Z. Panagiotopoulos of
Princeton University, speaking at 2 pm on "Simulations of Self-Assembly
in Solution." The Topical Conference's plenary session on Teaching Molecular and Materials Modeling will begin
at 3 pm following this lecture.
|
Hank D. Cochran,
Oak Ridge National Laboratory, hdc@ornl.gov
Bernhardt Trout, Massachusetts Institute of Technology, trout@mit.edu |
1a,
21
|
Mon
PM,
Nov
5 |
Crystal
2 |
[344] Multi-Scale Approaches to Reaction Engineering
This session is composed of invited talks emphasizing scale-spanning methods and applications.
|
Matt Neurock,
University of Virginia, mn4n@virginia.edu
Dionisios Vlachos, University of Delaware, vlachos@che.udel.edu |
20,
21
|
| |
|
|
|
|
| |
|
Tuesday morning, November 6 |
|
|
Tue
AM,
Nov
6 |
Crystal
1 |
[3] General Papers: Applying Molecular
Simulations and Computational Chemistry
|
Grant S.
Heffelfinger, Sandia National Laboratories, gsheffe@sandia.gov
Phillip R. Westmoreland, University of Massachusetts, westm@ecs.umass.edu |
21
|
Tue
AM,
Nov
6 |
Crystal
5 |
[117] Molecular Simulation - Recent Advances I
This series of sessions, continuing over the last six years, introduces
advances in techniques and applications of molecular simulations.
|
Fernando Escobedo,
Cornell University, escobedo@cheme.cornell.edu
Christian Lastoskie, Michigan State University, cml@egr.msu.edu |
1a,
21
|
Tue
AM,
Nov
6 |
Crystal
2 |
[347] Perspectives on Fundamental Modeling of Catalysis
This session is composed of invited talks emphasizing modeling of
catalysis, especially using molecularly based methods.
|
Manos Mavrikakis,
University of Wisconsin - Madison, manos@engr.wisc.edu
Matt Neurock,
University of Virginia, mn4n@virginia.edu |
20,
21
|
| |
|
Tuesday afternoon, November 6 |
|
|
Tue
PM,
Nov
6 |
Crystal
1 |
[57] Computational Chemistry and Drug Development
Papers are presented that use molecularly based modeling to address aspects of drug, design,
development, and production.
|
Laura J. Frink,
Sandia National Laboratories, ljfrink@sandia.gov
John Nicholas, Genentech, Inc., jbn@gene.com |
T3, T4,
21
|
Tue
PM,
Nov
6 |
Crystal
2 |
[123] Applying Computational Chemistry and Molecular Simulations to
Heterogeneous Catalysis
In this session, the use of computational chemistry and molecular
simulations to investigate heterogeneous catalysis phenomena will be
explored. The vast number of experimental studies of heterogeneous
systems have given us great insight into how reactions happen at
interfaces. However, computational chemistry methods have now become
robust enough to handle more systems of interest. This allows us to use
new tools to examine many poorly understood heterogeneous reactions.
Papers are included that use various computational
chemistry or molecular simulation methodologies to investigate reactions
in heterogeneous catalysis. Of particular interest are topics exploring
the current limitations and successes of the computer-based studies
compared to experimental data.
|
Manos Mavrikakis,
University of Wisconsin - Madison, manos@engr.wisc.edu
Paul Blowers, University of Arizona, blowers@engr.arizona.edu |
1a,
20,
21
|
Tue
PM,
Nov
6 |
Crystal
5 |
[121] Molecular Simulation - Recent Advances II
This series of sessions, continuing over the last six years, introduces
advances in techniques and applications of molecular simulations.
|
Fernando Escobedo,
Cornell University, escobedo@cheme.cornell.edu
Christian Lastoskie, Michigan State University, cml@egr.msu.edu |
1a,
21
|
| |
|
|
|
|
| |
|
Wednesday morning, November 7 |
|
|
Wed
AM,
Nov
7 |
Crystal
2 |
[125] Intermolecular Potentials for Industrial Applications
Parameterized force fields are keys to
speed and accuracy of molecular simulations. This session describes
development and use of these potential-energy functions.
|
Rajesh Khare,
Molecular Simulations Inc., rxk@msi.com
J. Ilja Siepmann, University of Minnesota, siepmann@chem.umn.edu |
1a,
21
|
Wed
AM,
Nov
7 |
Crystal
1
| [127] Theory and Simulation at the Mesoscale
The goal of the session is to showcase the development and application
of new methods for bridging
lengthscales, particularly between quantum,
classical atomistic and continuum models. Examples of
methods that would be ideal for this session would
be methods to accelerate Molecular Dynamics,
methods that couple quantum and classical
descriptions of matter, and methods that address length-scale
issues via coarse-graining or coupling to continuum
models. While such approaches are particularly
useful for thermodynamics and dynamics of complex
and/or heterogeneous fluid systems,
applications to other areas are also included.
|
Aidan Thompson,
Sandia National Laboratories, athomps@sandia.gov
David Sholl, Carnegie Mellon University, sholl@andrew.cmu.edu |
1a,
21
|
Wed
AM,
Nov
7 |
Crystal
5 |
[353] Understanding Reactivity I
Papers in this session include experimental,
theoretical or computational studies
which pursue the understanding of chemical reactivity. Areas of
application include but are not
limited to homogeneous and heterogeneous catalysis, semiconductor
processes, combustion
reactions, and reactions in aqueous and other solvent media, including
biological processes. The
emphasis is on gaining insight into reactivity via determining and
understanding trends, describing
quantitatively how chemical reactions proceed under varying conditions,
and/or developing new
methods for evaluating reactivity. An objective of the session is to
stimulate interchange between
theorists and experimentalists, and thus, links between theory and
experiment are especially
encouraged.
|
Bernhardt Trout,
MIT, trout@mit.edu
Richard I. Masel, University of Illinois - Urbana, masel@scs.uiuc.edu |
20,
21
|
| |
|
|
|
|
| |
|
Wednesday afternoon and evening, November 7 |
|
|
Wed
PM,
Nov
7 |
Carson
1 |
[89] Modeling and Simulation of Nanoscale Systems I
This session includes papers on theoretical and computational aspects of
modeling nanoscale systems.
"Nanoscale systems" are 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 included.
|
Sharon C. Glotzer,
University of Michigan, sglotzer@umich.edu
Wolfgang Windl, Motorola, Inc., Wolfgang.Windl@Motorola.com |
T7,
21
|
Wed
PM,
Nov
7 |
Tahoe
Room |
[131] Reference-Quality Data and Models for Thermophysical
Properties:
Session Honoring the Centennial of NBS/NIST
This session commemorates the Centennial of the National Institute of
Standards and Technology (NIST), which was established as the National
Bureau of Standards in 1901. Through the years, NBS/NIST has been known
for precise measurements, careful evaluation of data, and dissemination
of standards for scientific research and industrial practice. Papers in
this session will focus on reference-quality data for thermophysical
properties. Both experimental contributions and contributions describing
correlations and modeling are included, particularly those describing
data, models and/or databases that are sufficiently comprehensive and
accurate to provide foundational reference data for the work of science
and industry.
|
Allan H. Harvey,
National Institute of Standards & Technology, aharvey@boulder.nist.gov
Paul Mathias, Aspentech, paul.mathias@aspentech.com
|
1a,
21
|
Wed
PM,
Nov
7 |
Crystal
5 |
[355] Understanding Reactivity II
Papers in this session include experimental,
theoretical or computational studies
which pursue the understanding of chemical reactivity. Areas of
application include but are not
limited to homogeneous and heterogeneous catalysis, semiconductor
processes, combustion
reactions, and reactions in aqueous and other solvent media, including
biological processes. The
emphasis is on gaining insight into reactivity via determining and
understanding trends, describing
quantitatively how chemical reactions proceed under varying conditions,
and/or developing new
methods for evaluating reactivity. An objective of the session is to
stimulate interchange between
theorists and experimentalists, and thus, links between theory and
experiment are especially
encouraged.
|
Bernhardt Trout,
MIT, trout@mit.edu
Richard I. Masel, University of Illinois - Urbana, masel@scs.uiuc.edu |
20,
21
|
Wed
Nov
7,
4:30
PM |
Hilton
Pavilion |
[4] Poster Session: Applying Molecular Simulations and
Computational Chemistry
This session features poster- and demonstration-based oral
presentations. A wide range of topics will be represented, reflecting
the range of the Topical Conference.
|
Joseph T. Golab,
BP Naperville, GolabJT@BP.com
Randall Q. Snurr, Northwestern University, snurr@northwestern.edu |
21
|
| |
|
|
|
|
| |
|
Thursday morning, November 8 |
|
|
Thu
AM,
Nov
8 |
Nevada
9 |
[92] Modeling and Simulation of Nanoscale Systems II
This session includes papers on theoretical and computational aspects of
modeling nanoscale systems.
"Nanoscale systems" are 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 included.
|
Sharon C. Glotzer,
University of Michigan, sglotzer@umich.edu
Wolfgang Windl, Motorola, Inc., Wolfgang.Windl@Motorola.com |
T7,
21
|
Thu
AM,
Nov
8 |
Crystal
1
| [134] Combinatorial Studies of Complex Systems
This session highlights work in the emerging field of combinatorial and
high-throughput synthesis and characterization. The session places an
emphasis on the unique contributions of combinatorial methods to the
study of systems controlled by complex interactions of parameters, e.g.,
reactions, phase transitions, multiple compositions, and processing
conditions. All aspects of the combinatorial process will be covered,
including computational experimental design and analysis, informatics,
library synthesis and preparation, and novel adaptations of
high-throughput screening and measurement.
|
Carson Meredith,
Georgia Institute of Technology, carson.meredith@che.gatech.edu
Michael Deem, University of California - Los Angeles, mwdeem@ucla.edu |
1a,
21
|
Thu
AM,
Nov
8 |
Crystal
3 |
[136] Molecular Simulation and Theory of Adsorption Phenomena I
Papers are included in which molecular theory or simulation is used to
investigate interfacial adsorption
phenomena. Examples of methods include density
functional theory, molecular dynamics, and Monte
Carlo simulation and examples of systems include
simple, chain, or biological molecules adsorbed in a
porous medium or at a flat interface.
|