2016 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation

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

Chair

Golab, J. T., INEOS Technologies

Co-Chairs

Westmoreland, P. R., North Carolina State University

Presentations

08:30 AM

(478a) Bottom-up Approach to Constructing a Polymerization Process Model: Leveraging New Insights for Improved Manufacturing Performance
Adamczyk, A. J., Derecskei-Kovacs, A., Boulton, J. R., Popule, M. P.

08:45 AM

(478b) A Computational Tool-Box for Pharmaceutical Chemical Development
Abramov, Y.

09:00 AM

(478c) A Critical Evaluation of the Accuracy of Thermoset Models Created Using Atomistic Simulation Methods, Based on Gelation Studies
Rigby, D., Saxe, P. W.

09:15 AM

(478d) Molecular Simulation of N-Octacosane – Water Gtl Mixtures in Nanopores at Elevated Temperature and Pressure
Papavasileiou, K. D., Makrodimitri, Z. A., Chen, J., van der Laan, G. P., Kalantar, A., Economou, I. G.

09:30 AM

(478e) Mind the Gap: Bridging Molecular and Fluid Dynamics Simulations in the Polyurethane Foam Industry
Marchisio, D., Karimi, M., Laurini, E., Fermeglia, M., Pricl, S.

09:45 AM

(478f) How Uncertainty Quantification Renders Molecular Simulation a Quantitative Tool for Thermophysical Property Evaluation
Messerly, R. A., Wilding, W. V., Knotts, T. A. IV

10:00 AM

(478g) Alpha and Beta Glycine Nanocrystal Growth and Dissolution Kinetics in the Presence of an Electric Field through Molecular Dynamics - Towards Electric Field Controlled Crystallization
Parks, C., Koswara, A., Nere, N., Bordawekar, S., Tung, H. H., Nagy, Z. K., Ramkrishna, D.

10:15 AM

(478h) Cheminformatic Selection of a Fluid for Use in a Single-Loop Thermal Control System
Wagner, A., Amundsen, T. J.

10:30 AM

(478k) Insights into Industrial Approaches to Molecular Modeling and Simulation
Golab, J. T.

10:45 AM

(478j) Comparative Analysis of Biomimetic CO2 Hydration over Computationally Designed Ruthenium Cluster Decorated Graphene/Carbon Nanotube
Verma, M., Deshpande, P. A.