2011 Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation III

Presentations

03:15 PM

(379a) Development and Validation of ReaxFF Forcefields for Mo – Ni – O – S – H Interactions Under High Pressure Conditions
David Newsome, Alex Vasenkov, Debasis Sengupta, Adri van Duin

03:35 PM

(379b) Direct Calculation of Octanol-Water Partition Coefficients From Adaptive Force Bias Molecular Dynamics Simulations
Navendu Bhatnagar, Jeffrey J. Potoff

03:55 PM

(379c) Calculating the Permeability Coefficients of Mixed Matrix Membranes of Polydimethylsiloxane and Silicalite Crystal to Various Ethanol-Water Solutions Using Molecular Simulations
Paul F. Harten

04:15 PM

(379d) Combined Use of Molecular Dynamics and Monte Carlo for the Prediction of Thermodynamic Properties
Marianna Yiannourakou, Philippe Ungerer, Benoit Leblanc

04:35 PM

(379e) Nano-Particle Adhesion In PEM Fuel Cell Electrodes
David J. Keffer, David C. Joy

04:55 PM

(379f) Multicomponent Maxwell-Stefan Diffusivities At Infinite Dilution
Thijs Vlugt, Xin Liu, Andre Bardow

05:15 PM

(379g) Molecular Dynamics Study of Drug Diffusion In Hydrogels : Effect of Cross-Linking