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

Golab, J. T., INEOS Technologies

Co-Chairs

Moore, J., The Dow Chemical Company
Westmoreland, P. R., North Carolina State University
Browning, A. R., The Boeing Company

Presentations

08:30 AM

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

09:00 AM

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

09:20 AM

(63c) Accurate Calculations of Partition Coefficients (Log POW and Log PMW) with Atomistic Simulation Methods
Reith, D., Arnold, A. W., Köddermann, T.

09:40 AM

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

10:00 AM

(63e) Computational Screening of Cellulosic Excipients for Drug Delivery
Larson, R., Jha, P.

10:20 AM

(63f) Application of Molecular Simulations: Molecular Understanding of Electrospinning
Nezbeda, I.

10:40 AM

(63g) Vapor-Liquid Coexistence Data for p-Cymene Using Equation of State Methods and Monte Carlo Simulations
Harini, M., Adhikari, J., Rani, K. Y.