Recent Advances in Molecular Modeling of Interfacial Thermodynamics and Dynamics | AIChE

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Recent Advances in Molecular Modeling of Interfacial Thermodynamics and Dynamics

Chair(s)

Zerze, G., Princeton University

Co-chair(s)

Howard, M., University of Texas At Austin

Presentations

3:30 PM
(181a) Optiboost: A Method for Choosing a Safe and Efficient Boost for the Bond-Boost Method in Accelerated Molecular Dynamics Simulations with Hyperdynamics
3:45 PM
(181b) Coupling Replica Exchange with Backbone sampling Captures Conformational Changes on Protein-Protein Interfaces
4:00 PM
(181c) Molecular Modes from NMR Relaxation in Fluids: Going Beyond the Bpp Theory
4:15 PM
(181d) Unbiased Coarse-Grained Monte Carlo Simulation Using SAXS-Data for Identification of Self-Assembled Nanostructures
4:31 PM
(181e) Equilibrium Adsorption Morphologies of Surfactants at Metal-Water Interfaces Studied Using a Novel Free Energy Sampling Methodology in Molecular Simulations
4:46 PM
(181f) A Molecular Dynamics Simulation Study of the Kapitza Heat Transfer Resistance
5:01 PM
(181g) Molecular Modeling of Alcohol Effects in Nonionic Surfactant Micelles with Density Functional Theory
5:16 PM
(181h) Extracting Solid-Melt Interfacial Free Energy and Anisotropy Strength of Al-Cu Alloy Using Molecular Dynamics Simulations
5:31 PM
(181i) Molecular Dynamics Simulation of O2 Transport in Nafion
5:46 PM
(181j) Coarse-Grained Molecular Dynamics Investigation of Adsorption of Type IV Pili Proteins Onto Graphene-Cu(111) and Defective Graphene-Cu(111) Interfaces

Topics 

Biological Engineering
Chemical Engineering Practice
Chemicals & Materials

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AIChE Explorer Members $225.00
Non-Members $225.00

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