2018 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation

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

Chair

Joseph Golab, Illinois Mathematics and Science Academy

Co-Chairs

Phillip R. Westmoreland, North Carolina State University
Jonathan Moore, The Dow Chemical Company

Presentations

12:30 PM

(156a) Enhanced Coil Dimensions of Polyolefins: Effect of Tacticity and Side Chain Structure
Mohammad Atif Faiz Afzal, George Rodriguez, Jarod Younker

12:50 PM

(156b) Mechanisms of Halogenated Silane Decomposition on an N-Rich Surface during Atomic Layer Deposition of Silicon Nitride
Gregory Hartmann, Gyeong Hwang, Peter Ventzek, Toshihiko Iwao, Kiyotaka Ishibashi

01:10 PM

(156c) Effect of Lanthanum Doping on Structure, Electronic and Elastic Properties of Perovskite, Pyrochlore Oxide and Lanthanide Titanates: A First Principles Study
Foram Thakkar, Amar Deep Pathak, Suchismita Sanyal, Hans Geerlings, Arian Nijmeijer

01:30 PM

(156d) Modelling Solubility of Metal Complexes in Non-Aqueous Media from First Principle Calculations: Application to Redox Flow Cell
Anwesa Karmakar, Ping Yang, Enrique R. Batista

01:50 PM

(156e) Thermophysical, Interfacial and Transport Properties of Low Global Warming Potential Refrigerants from Molecular Theory and Simulations
Wael A. Fouad, Yuting Li, Lourdes Vega

02:10 PM

(156f) Automatic Construction of Collective Variables for Metadynamics Simulations of Drug Permeation through Lipid Membranes
Fikret Aydin, Jessica M. J. Swanson, Gregory A. Voth

02:30 PM

(156g) Prediction of the Reactivity of Chemical Compounds with Ozone in Water
Chikashi Shinagawa