Industrial Applications of Computational Chemistry and Molecular Simulation

Chair(s):
Golab, J. T., INEOS Technologies
Co-chair(s):
Westmoreland, P. R., North Carolina State University

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

Papers:
8:30 AM
(478a) Bottom-up Approach to Constructing a Polymerization Process Model: Leveraging New Insights for Improved Manufacturing Performance
8:45 AM
(478b) A Computational Tool-Box for Pharmaceutical Chemical Development
9:00 AM
(478c) A Critical Evaluation of the Accuracy of Thermoset Models Created Using Atomistic Simulation Methods, Based on Gelation Studies
9:15 AM
(478d) Molecular Simulation of N-Octacosane – Water Gtl Mixtures in Nanopores at Elevated Temperature and Pressure
9:30 AM
(478e) Mind the Gap: Bridging Molecular and Fluid Dynamics Simulations in the Polyurethane Foam Industry
9:45 AM
(478f) How Uncertainty Quantification Renders Molecular Simulation a Quantitative Tool for Thermophysical Property Evaluation
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
10:15 AM
(478h) Cheminformatic Selection of a Fluid for Use in a Single-Loop Thermal Control System
10:30 AM
(478k) Insights into Industrial Approaches to Molecular Modeling and Simulation
10:45 AM
(478j) Comparative Analysis of Biomimetic CO2 Hydration over Computationally Designed Ruthenium Cluster Decorated Graphene/Carbon Nanotube
Topics: 
Computational Molecular Engineering
Thermodynamics

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