2014 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation I

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

Chair

Joseph T. Golab, INEOS Technologies

Co-Chairs

Jonathan Moore, The Dow Chemical Company
Phillip R. Westmoreland, North Carolina State University
Andrea R. Browning, The Boeing Company

Presentations

08:30 AM

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

09:00 AM

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

09:20 AM

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

09:40 AM

(63d) Molecular Dynamics Simulations of Structure-Property Relationships of Tween® 80 in Water and at Interfaces
Xueming Tang, Ronald Larson

10:00 AM

(63e) Computational Screening of Cellulosic Excipients for Drug Delivery
Ronald Larson, 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, K Y Rani