Industrial Applications of Computational Chemistry and Molecular Simulation III | AIChE

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Industrial Applications of Computational Chemistry and Molecular Simulation III

Papers are solicited that illustrate new applications of computational chemistry and molecular simulation to industrial problems. Papers exploring novel applications of well established software as well as more exploratory algorithmic development are welcomed. Simulations of chemical reactions, equilibria, and transport would be appropriate for this session, as would the molecular aspects of materials modeling. Thus, this session is expected to encompass a diverse range of application areas.

Presentations

3:15 PM
(379a) Development and Validation of ReaxFF Forcefields for Mo – Ni – O – S – H Interactions Under High Pressure Conditions
3:35 PM
(379b) Direct Calculation of Octanol-Water Partition Coefficients From Adaptive Force Bias Molecular Dynamics Simulations
3:55 PM
(379c) Calculating the Permeability Coefficients of Mixed Matrix Membranes of Polydimethylsiloxane and Silicalite Crystal to Various Ethanol-Water Solutions Using Molecular Simulations
4:15 PM
(379d) Combined Use of Molecular Dynamics and Monte Carlo for the Prediction of Thermodynamic Properties
4:35 PM
(379e) Nano-Particle Adhesion In PEM Fuel Cell Electrodes
4:55 PM
(379f) Multicomponent Maxwell-Stefan Diffusivities At Infinite Dilution
5:15 PM
(379g) Molecular Dynamics Study of Drug Diffusion In Hydrogels : Effect of Cross-Linking

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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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