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

Phillip R. Westmoreland, North Carolina State University

Co-Chairs

Joseph Golab, Illinois Mathematics and Science Academy
Jonathan Moore, The Dow Chemical Company

Presentations

12:30 PM

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

12:55 PM

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

01:20 PM

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

01:45 PM

(338d) Improving utilization of quantum chemistry in industrial research
Istvan Lengyel

02:10 PM

(338e) Industrial Applications of Materials Informatics
Richard Ross

02:35 PM

(338f) Computing Chemical Reaction Equilibria in Molten Salts from Molecular Simulations: Composition of Molten Carbonate Electrolytes in Contact with Gaseous Species
Lucas Koziol, Jeffrey Young, Gabor Kiss, Timothy Barckholtz, Anirban Mondal, Athanassios Panagiotopoulos