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

Shirts, M., University of Colorado Boulder

Co-Chairs

Golab, J., Illinois Mathematics and Science Academy
Westmoreland, P. R., North Carolina State University
Moore, J., 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?
Messerly, R. A., Kazakov, A.

12:50 PM

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

01:10 PM

(532c) Thermal Transport in Interpenetrated Metal-Organic Frameworks
Wilmer, C. E., Sezginel, K. B., Asinger, P., Babaei, H.

01:50 PM

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

02:10 PM

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

02:30 PM

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

02:45 PM

(532h) Fully Automated Molecular Design with Atomic Resolution for Desired Properties
Hsu, H. H., Huang, C. H., Lin, S. T.