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
Newsome, D., Vasenkov, A., Sengupta, D., van Duin, A.

03:35 PM

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

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
Harten, P. F.

04:15 PM

(379d) Combined Use of Molecular Dynamics and Monte Carlo for the Prediction of Thermodynamic Properties
Yiannourakou, M., Ungerer, P., Leblanc, B.

04:35 PM

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

04:55 PM

(379f) Multicomponent Maxwell-Stefan Diffusivities At Infinite Dilution
Vlugt, T., Liu, X., Bardow, A.

05:15 PM

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