Industrial Applications of Computational Chemistry and Molecular Simulation II | AIChE

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Industrial Applications of Computational Chemistry and Molecular Simulation II

Chair(s)

Golab, J. T., INEOS Technologies

Co-chair(s)

Westmoreland, P. R., North Carolina State University
Browning, A. R., The Boeing Company

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

Presentations

12:30 PM
(134a) Computational Screening of Metal-Organic Frameworks for Hexane Isomer Separation
12:50 PM
(134b) Applications of DFT Derived Force Fields for Olefin/ Paraffin Separation in MOFs
1:10 PM
(134c) Computation Ready and DFT Optimized MOF Crystallographic Structure Data
1:30 PM
(134d) Grand Canonical Monte Carlo (GCMC) Simulations on the Effect of Pore Size on Electrosorption Capacitance during Capacitive Deionization (CDI)
2:00 PM
(134e) Molecular Modelling and Simulation of Wetting on Solid Surfaces
2:20 PM
(134f) Atomistic Simulations of Structure and Mechanical Behavior of Primed and Unprimed Epoxy-Alumina Interfaces
2:40 PM
(134g) Miming Acid Oil Component Interactions with Carbonate Reservoirs: A First Principles View on Low Salinity Recovery Mechanisms

Topics 

Thermodynamics

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AIChE Pro Members $150.00
AIChE Graduate Student Members Free
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AIChE Explorer Members $225.00
Non-Members $225.00

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