2017 Annual Meeting

Session: Molecular Simulation of Adsorption II

his session presents the most recent advances in the molecular simulations of adsorbents, adsorption phenomena, molecular recognition, adsorption properties and parameters, and mass transfer kinetics and properties.

Chair

Ravikovitch, P., ExxonMobil Research and Engineering

Co-Chair

Lin, L. C., The Ohio State University

Presentations

08:00 AM

(682a) Insights and Rational Design of Metal-Organic Frameworks for Enantiomers Separations
Duerinck, T., Denayer, J., Snurr, R.

08:17 AM

(682b) Selective Carbohydrate Adsorption in Solvated Nu-1000
Demir, H., Cramer, C., Gagliardi, L.

08:34 AM

(682c) Molecular Simulation of Combined Chemi- and Physi-Sorption of Carbon Monoxide on Cobalt in the Presence of Supercritical Hexane
Veer, C., Karlsson, C., Benjamin, K.

08:51 AM

(682d) Atomistic Understandings of the CO2 Uptake Difference in Photo Responsive Metal-Organic Frameworks
Lin, L. C., Yang, C. T., Poloni, R., Eddin, A. C.

09:08 AM

(682e) Sorption-Relaxation Behavior in Polymers of Intrinsic Microporisity during Gas Separation from Molecular Simulations
Kupgan, G., Fortunato, M. E., Demidov, A., Colina, C.

09:25 AM

(682f) Framework Flexibility Driven Adsorptive Separation of C8 Aromatic Isomers in Metal Organic Frameworks: A Computational Exploration
Agrawal, M., Sholl, D.

09:42 AM

(682g) Molecular Simulation Studies Probing Transport and Adsorption of C8 Aromatics through MFI Nanosheet Membranes
Thyagarajan, R., Fetisov, E., DeJaco, R. F., Bai, P., Tsapatsis, M., Siepmann, J.

09:59 AM

(682h) Computational Screening of Zeolites for Gas Separation Applications from Multi-Component Mixtures
Iyer, S. S., Demirel, S. E., Hasan, F.

10:16 AM

(682i) Unraveling of Pristine and Defective Metal-Organic Framework (MOF) Structures through Molecular Simulation
Nguyen, S., Gomez Gualdron, D., Farha, O. K., Audu, C., Li, P., Anderson, R.