This preliminary program is subject to change.
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Computational Molecular Science and Engineering Forum

The below sessions are either SPONSORED or CO-SPONSORED by this Area.
- indicates session contains Extended Abstract(s) available on CD.

Monday, November 8, 2010

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8:30 AM-11:00 AM


21001 First-Principles Simulation of Condensed Phases
Cynthia S. Lo and Lev D. Gelb

21008 Multiscale Modelling I
Erik Santiso and Gaurav Arya

12:30 PM-3:00 PM


21006 Industrial Applications of Computational Chemistry and Molecular Simulation I
Jonathan Moore and Phillip Westmoreland

02E04 Molecular Simulation of Adsorption I
Alexander V. Neimark and Peter I. Ravikovitch

20009 Multiscale Modeling
Jim Pfaendtner and Marc-Olivier Coppens

21012 Multiscale Modelling II
Erik Santiso and Marc-Olivier Coppens

3:15 PM-5:45 PM


21007 Industrial Applications of Computational Chemistry and Molecular Simulation II
Joseph T. Golab and Martin Sanborn

02E05 Molecular Simulation of Adsorption II
Alexander V. Neimark and Peter I. Ravikovitch

6:00 PM-8:00 PM


21009 Poster Session: Computational Molecular Science and Engineering Forum
Kristen A. Fichthorn and Clare McCabe

Tuesday, November 9, 2010

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8:30 AM-11:00 AM


20060 Computational Catalysis I
Randall J. Meyer and Manos Mavrikakis

T2000 Innovation and Insight via High-Fidelity Simulation and Large-Database Studies of Micro, Macro and Multi-Scale Phenomena: Invited Speakers
Sharon C. Glotzer, Peter T. Cummings and Phillip Westmoreland

21013 The Industrial Fluid Properties Simulation Challenge
Jonathan Moore and Vincent K. Shen

12:30 PM-3:00 PM


20061 Computational Catalysis II
Andreas Heyden and Michael Janik

21002 In Honor of Stanley Sandler's 70th Birthday I
Amadeu K. Sum and Shiang-Tai Lin

10D02 Multiscale Modeling for Materials Processing
Constantinos Theodoropoulos and Roger P. Pawlowski

21010 Recent Advances in Molecular Simulation Methods I
Jim Pfaendtner and Cameron F. Abrams

T2001 The Application of Simulation-Based Engineering and Science to Industrial Operations and Engineering Management of Enterprise Process Systems: Invited Speakers
Jim Davis and Thomas F. Edgar

3:15 PM-5:45 PM


20062 Computational Catalysis III
Cynthia S. Lo and Ye Xu

21003 In Honor of Stanley Sandler's 70th Birthday II
Shiang-Tai Lin and Jeffery Klauda

21011 Recent Advances in Molecular Simulation Methods II
Francisco R. Hung and Michael R. Shirts

T2002 Workshop On National Investment, Policy and Education in Simulation-Based Engineering and Science
Jim Davis, Bond Calloway, Peter T. Cummings, Thomas F. Edgar, Sharon C. Glotzer and Phillip Westmoreland

Wednesday, November 10, 2010

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12:30 PM-3:00 PM


08E03 Computational Studies of Electronic and Photonic Materials
Talid Sinno and Dimitrios Maroudas

3:15 PM-5:45 PM


21004 Computational Molecular Science and Engineering Plenary Session
Randall Q. Snurr and Clare McCabe

08A00 Modeling and Simulation of Polymers
Manolis Doxastakis and Peter Ludovice

10D05 Numerical Methods for Molecular and Mesoscopic Systems
Lloyd L. Lee and Lenore L. Dai

Thursday, November 11, 2010

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8:30 AM-11:00 AM


01A12 Computational Studies of Self-Assembly
Alberto Striolo and Jeffery J. Potoff

15C10 Molecular Modeling of Biophysical Processes I - Molecular Binding
Neil S. Forbes and Gaurav Arya

12:30 PM-3:00 PM


01A20 Computational Studies of Self-Assembly II
Jeffrey J. Potoff and Alberto Striolo

15C11 Molecular Modeling of Biophysical Processes II - Protein Structure and Dynamics
Jhih-Wei Chu and Ravi Radhakrishnan

3:15 PM-5:45 PM


01A13 Development of Intermolecular Potential Models
J. Ilja Siepmann and Jeffery J. Potoff