2019 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation (Invited Talks)

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

Chair

Westmoreland, P. R., North Carolina State University

Co-Chairs

Golab, J., Illinois Mathematics and Science Academy
Moore, J., The Dow Chemical Company

Presentations

12:30 PM

(338a) Using First-Principles Multi-Scale Modeling to Design Rheology Modifiers for Waterborne Paints
Ginzburg, V.

12:55 PM

(338b) Applications of Computational Chemistry in the Development of Materials for the Semiconductor Industry
Derecskei-Kovacs, A.

01:20 PM

(338c) Molecular and Detailed Isotopic Structures of Petroleum: Kinetic Monte Carlo Analysis of Alkane Cracking
Peterson, B., Lawson, M., Formolo, M. J.

01:45 PM

(338d) Improving utilization of quantum chemistry in industrial research
Lengyel, I.

02:10 PM

(338e) Industrial Applications of Materials Informatics
Ross, R.

02:35 PM

(338f) Computing Chemical Reaction Equilibria in Molten Salts from Molecular Simulations: Composition of Molten Carbonate Electrolytes in Contact with Gaseous Species
Koziol, L., Young, J., Kiss, G., Barckholtz, T., Mondal, A., Panagiotopoulos, A.