2014 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation II

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

Chair

Joseph T. Golab, INEOS Technologies

Co-Chairs

Phillip R. Westmoreland, North Carolina State University
Andrea R. Browning, The Boeing Company

Presentations

12:30 PM

(134a) Computational Screening of Metal-Organic Frameworks for Hexane Isomer Separation
Peng Bai, Maciej Haranczyk, J. Ilja Siepmann, Randall Snurr, Yongchul G. Chung

12:50 PM

(134b) Applications of DFT Derived Force Fields for Olefin/ Paraffin Separation in MOFs
Ambarish R. Kulkarni, Jason Gee, Sankar Nair, David S. Sholl

01:10 PM

(134c) Computation Ready and DFT Optimized MOF Crystallographic Structure Data
Dalar Nazarian, David Sholl

01:30 PM

(134d) Grand Canonical Monte Carlo (GCMC) Simulations on the Effect of Pore Size on Electrosorption Capacitance during Capacitive Deionization (CDI)
Patricia Taboada-Serrano, Chia-Hung Hou, Xiang Li, Sotira Yiacoumi, Costas Tsouris

02:00 PM

(134e) Molecular Modelling and Simulation of Wetting on Solid Surfaces
Stefan Becker, Martin Horsch, Hans Hasse

02:20 PM

(134f) Atomistic Simulations of Structure and Mechanical Behavior of Primed and Unprimed Epoxy-Alumina Interfaces
David Rigby, Paul W. Saxe

02:40 PM

(134g) Miming Acid Oil Component Interactions with Carbonate Reservoirs: A First Principles View on Low Salinity Recovery Mechanisms
Verónica M. Sanchez, Caetano R. Miranda