Recent Advances in Molecular Simulation II | AIChE

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Recent Advances in Molecular Simulation II

Co-chair(s)

Jain, T., Scripps Research Institute

This session is devoted to exploring new computational methods that allow the inclusion of longer length and time scales within a molecular simulation framework. Recent examples include hyperdynamics, self-guided molecular dynamics, etc. Papers that explore the limits of use of existing accelerated schemes are also encouraged.

Presentations

3:15 PM
(419a) Test of Viscoelastic Models for Predicting the Rheological Properties of Short-Chain Liquid Alkanes under Shear and Planar Elongational Flow Using Nonequilibrium Molecular Dynamics Simulations
3:31 PM
(419b) Calculation of Solvation Properties Using a Combined Expanded Ensemble – Transition Matrix Monte Carlo Approach
3:47 PM
(419c) Investigations of Hydrophobic Mismatch in Lipid/Peptide Systems by Molecular Dynamics Simulations
4:03 PM
(419d) First Principles Monte Carlo Simulations of Water and Hydrogen Fluoride
4:19 PM
(419e) Density-of-States Simulation of Collapse of Confined Heteropolymers
4:35 PM
(419f) Quantum Mechanical Single Molecule Partition Function from Path Integral Monte Carlo Simulations
4:51 PM
(419g) Feature Activated Molecular Dynamics Simulation of Void Cavitation in Crystalline Silicon under Dynamic Tension
5:07 PM
(419h) A Domain Decomposition Based Parallel Monte Carlo Simulation Scheme for Simulations of Very Large Systems
5:23 PM
(419i) Off-Lattice Dynamic Monte Carlo Simulations of Aggregation and Gelation

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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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