Recent Advances in Molecular Simulation Methods II | AIChE

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Recent Advances in Molecular Simulation Methods II

Chair(s)

Ortiz, V., Columbia University

Co-chair(s)

Santiso, E., NC State University
Peters, B., University of California Santa Barbara
Ismail, A. E., RWTH Aachen University

Contributions describing recent advances in the application of molecular simulation methods to any area of application. Note: There will be a special sub-session on rare events. This sub-session will focus on novel approaches to study activated processes, for which traditional molecular simulation approaches are impractical due to a separation of time scales. Papers discussing new methods to find the mechanisms and rates of complex activated processes, as well as applications of such methods, are welcome.

Presentations

12:30 PM
(373a) Mapped Averaging: Reformulation of Ensemble Averages for High-Precision, High-Efficiency Calculation of Properties By Molecular Simulation
1:00 PM
(373b) Multiscale from Molecular to Continuum: A Hybrid Simulation Method for Multicomponent Systems
1:20 PM
(373c) Entropic Depletion Interactions Between Anisotropic Particles Studied Using a Rigorous, Efficient and Parallelizable Monte Carlo Method
1:40 PM
(373d) Easy Transition Path Sampling in the Microcanonical Ensemble
2:00 PM
(373e) Incorporation of Chemical Equilibria into Dissipative Particle Dynamics
2:20 PM
(373f) Toward a New Generation of Reactive Force Fields: Polarizable Reactive Force Field (ReaxFP)
2:40 PM
(373g) Improving the Efficiency of Visited States Approaches to Expanded Ensemble Simulations

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Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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