2018 AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation

This session highlights the practical, real world applications of molecular modeling and simulation using the diverse set of modern computational chemistry tools.

Chair

Michael Shirts, University of Colorado Boulder

Co-Chairs

Joseph Golab, Illinois Mathematics and Science Academy
Phillip R. Westmoreland, North Carolina State University
Jonathan Moore, The Dow Chemical Company

Presentations

12:30 PM

(532a) Are Modern Force Fields Sufficiently Reliable for Developing Fundamental Equations of State from Hybrid Data Sets?
Richard A. Messerly, Andrei Kazakov

12:50 PM

(532b) Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Open Cu Sites
Wenqin You, David S. Sholl, Yang Liu, Joshua D. Howe

01:10 PM

(532c) Thermal Transport in Interpenetrated Metal-Organic Frameworks
Christopher E. Wilmer, Kutay Berk Sezginel, Patrick Asinger, Hasan Babaei

01:50 PM

(532e) QM and QM/MM Treatment of Ionic Liquid Binding to Cysteinated Porphyrin
Atiya Banerjee, Jindal K. Shah

02:10 PM

(532f) Computer-Aided Precursor Design and Process Development for Nanostructured Film Deposition
Andrew Adamczyk

02:30 PM

(532g) Design of Biomaterials By Simulation and Experiment:Molecular Recognition, Assembly, and Applications
Hendrik Heinz

02:45 PM

(532h) Fully Automated Molecular Design with Atomic Resolution for Desired Properties
Hsuan-Hao Hsu, Chem-Hsuan Huang, Shiang-Tai Lin