Recent Advances in Molecular Simulation Methods II | AIChE

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Recent Advances in Molecular Simulation Methods II

Chair(s)

Hung, F. R., Louisiana State University

Co-chair(s)

Shirts, M. R., University of Virginia

We seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include but are not limited to Monte Carlo, molecular dynamics, Brownian Dynamics, Dissipative Particle Dynamics and quantum mechanical methods, as well as novel concepts and methods in multi-scale modeling in space and/or time.

Presentations

3:15 PM
(359a) As the Molecule Turns: Extending the Applicability of a Probabilistic MD Via the Inclusion of Rotational Modes
3:35 PM
(359b) Minimum Free Energy Pathways for Nucleation and Polymorph Transformations in Molecular Crystals
3:55 PM
(359c) Efficient Computation of Free Energy of Crystal Phases Due to External Potentials by Error-Biased Bennett Acceptance Ratio Method
4:15 PM
(359d) The Relative Entropy as An Indicator of Multiscale Errors
4:35 PM
(359e) Prediction of Self-Assembly Propensity for Patchy Particles: Pathways and Fingerprints
4:55 PM
(359f) Simulating the Dynamic Response of Nanocomposites Using Dissipative Particle Dynamics
5:15 PM
(359g) A Combined Fluctuating Hydrodynamics and Molecular Dynamics Method for Simulating Complex Molecular Systems at the Nanoscale
5:35 PM
(359h) Coarse-Grained Monte Carlo Simulations of Continuous Systems

Topics 

Thermodynamics
Physical Properties

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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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