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

Joseph T. Golab, INEOS Technologies

Co-Chairs

Phillip R. Westmoreland, 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
Andrew J. Adamczyk, Agnes Derecskei-Kovacs, James R. Boulton, Michael P. Popule

08:45 AM

(478b) A Computational Tool-Box for Pharmaceutical Chemical Development
Yuriy Abramov

09:00 AM

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

09:15 AM

(478d) Molecular Simulation of N-Octacosane – Water Gtl Mixtures in Nanopores at Elevated Temperature and Pressure
Konstantinos D. Papavasileiou, Zoi A. Makrodimitri, Jiaqi Chen, Gerard P. van der Laan, Ahmad Kalantar, Ioannis G. Economou

09:30 AM

(478e) Mind the Gap: Bridging Molecular and Fluid Dynamics Simulations in the Polyurethane Foam Industry
Daniele Marchisio, Mohsen Karimi, Erik Laurini, Maurizio Fermeglia, Sabrina Pricl

09:45 AM

(478f) How Uncertainty Quantification Renders Molecular Simulation a Quantitative Tool for Thermophysical Property Evaluation
Richard A. Messerly, Wade Vincent Wilding, Thomas A. Knotts

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
Conor Parks, Andy Koswara, Nandkishor Nere, Shailendra Bordawekar, Hsien-Hsin Tung, Zoltan K. Nagy, Doraiswami Ramkrishna

10:15 AM

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

10:30 AM

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

10:45 AM

(478j) Comparative Analysis of Biomimetic CO2 Hydration over Computationally Designed Ruthenium Cluster Decorated Graphene/Carbon Nanotube
Manju Verma, Parag Arvind Deshpande