Industrial Applications of Computational Chemistry and Molecular Simulation II | AIChE

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Industrial Applications of Computational Chemistry and Molecular Simulation II

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

12:30 PM
(563a) Examine the Diffusive Behavior of Different Combinations of Ethanol and Water within An Amorphous Mixture of PDMS and High Silica ZSM-5 Zeolite by Molecular Simulation
12:48 PM
(563b) The Fourier Correlation Method for Predicting Diffusivities in Multicomponent Mixtures Simulated by Molecular Dynamics
1:06 PM
(563c) Prediction of Environmental Impact of Energetic Materials in Silico
1:24 PM
(563d) A Complete Multiscale Modeling Approach for Polymer-Clay Nanocomposites
1:42 PM
(563e) Investigation of Epoxy Network Formation by Simulation and Experiment
2:00 PM
(563f) Investigations of Ring Opening Metathesis Polymerization (ROMP) of Cross-Linked Dicyclopentadiene (DCPD) Networks
2:18 PM
(563g) Interactions of Epoxy-Based Polymers with Carbon Nanotubes Studied by Molecular Modeling
2:36 PM
(563h) Design of Polymer Scaffolds for Supported Catalysts Using Molecular Simulations

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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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