63 Industrial Applications of Computational Chemistry and Molecular Simulation I

Monday, November 17, 2014: 8:30 AM
213 (Hilton Atlanta)
Description:
Contributions describing industrial applications of computational chemistry and/or molecular simulations.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A)

Chair:
Joseph T. Golab
Email: Joseph.Golab@ineos.com

Co-chairs:
Jonathan Moore
Email: jmoore2@dow.com

Phillip Westmoreland
Email: phil.westmoreland@ncsu.edu

Andrea R. Browning
Email: andrea.r.browning@boeing.com

Martin Sanborn
Email: Martin.Sanborn@ineos.com


8:30 AM
(63a) Applications of Computational Chemistry and Molecular Simulation for Product and Process Development
Andrew J. Adamczyk and Agnes Derecskei-Kovacs

9:00 AM
(63b) Force Field Assessment for Predicting Vapor-Liquid Equilibrium of Water in Ionic Liquids
Eliseo Marin-Rimoldi and Edward J. Maginn

9:20 AM
(63c) Accurate Calculations of Partition Coefficients (Log POW and Log PMW) with Atomistic Simulation Methods
Dirk Reith, Axel W. Arnold and Thorsten Köddermann

9:40 AM
(63d) Molecular Dynamics Simulations of Structure-Property Relationships of Tween® 80 in Water and at Interfaces
Xueming Tang and Ronald G. Larson

10:00 AM
(63e) Computational Screening of Cellulosic Excipients for Drug Delivery
Ronald G. Larson and Prateek Jha

10:20 AM
(63f) Application of Molecular Simulations: Molecular Understanding of Electrospinning
Ivo Nezbeda

10:40 AM
(63g) Vapor-Liquid Coexistence Data for p-Cymene Using Equation of State Methods and Monte Carlo Simulations
Madakashira Harini, Jhumpa Adhikari and K Y Rani
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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