Industrial Applications of Computational Chemistry and Molecular Simulation | AIChE

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Industrial Applications of Computational Chemistry and Molecular Simulation

Chair(s)

Golab, J., Illinois Mathematics and Science Academy

Co-chair(s)

Westmoreland, P. R., North Carolina State University
Moore, J., The Dow Chemical Company

Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Presentations

12:30 PM
(156a) Enhanced Coil Dimensions of Polyolefins: Effect of Tacticity and Side Chain Structure
12:50 PM
(156b) Mechanisms of Halogenated Silane Decomposition on an N-Rich Surface during Atomic Layer Deposition of Silicon Nitride
1:10 PM
(156c) Effect of Lanthanum Doping on Structure, Electronic and Elastic Properties of Perovskite, Pyrochlore Oxide and Lanthanide Titanates: A First Principles Study
1:30 PM
(156d) Modelling Solubility of Metal Complexes in Non-Aqueous Media from First Principle Calculations: Application to Redox Flow Cell
1:50 PM
(156e) Thermophysical, Interfacial and Transport Properties of Low Global Warming Potential Refrigerants from Molecular Theory and Simulations
2:10 PM
(156f) Automatic Construction of Collective Variables for Metadynamics Simulations of Drug Permeation through Lipid Membranes
2:30 PM
(156g) Prediction of the Reactivity of Chemical Compounds with Ozone in Water
2:50 PM
Discussion of Industrial Applications.

Topics 

Computational Molecular Engineering
Computing and Systems Engineering

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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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