303 Molecular Simulation of Adsorption I

Tuesday, November 15, 2016: 8:30 AM - 11:00 AM
Cyril Magnin II (Parc 55 San Francisco)
Description:
This 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.

Sponsor:
Adsorption and Ion Exchange

Chair:
Alexander V. Neimark
Email: aneimark@rci.rutgers.edu

Co-Chair:
Gennady Gor
Email: gennady.y.gor@gmail.com


8:30 AM
(303a) Non-Coulombic Structure of Ionic Liquid Confined in Carbon Micropores with HR MC-Aided X-Ray Scattering
Katsumi Kaneko, Ryusuke Futamura, Taku Iiyama, Yuma Takasaki, Mathieu Salanne, Yury Gogotsi, Mark Biggs and Patrice Simon

8:50 AM
(303b) Virtual Synthesis of Ultra Permeable and Selective Microporous Polymer Materials for Gas Separation: A Molecular Simulation Study
Thilanga Liyana-Arachchi and Coray M. Colina

9:10 AM
(303c) Pressure Tensor of Fluids in Nanopores of Various Geometries: Molecular Simulation Studies By Mechanical Route and Thermodynamics Route
Yun Long, Keith E. Gubbins and Heng Giap Ng

9:30 AM
(303d) A Rigorous Thermodynamic Framework for Isosteric Heat of Adsorption
Yun Tian and Jianzhong Wu

9:50 AM
(303e) Molecular Simulation for Adsorption-Based Separation of Bio-Renewable Chemicals
Robert F. DeJaco, Bahman Elyassi, Michael Tsapatsis and J. Ilja Siepmann

10:10 AM
(303f) Exploring the Link Between the Properties of Flexible, MOF-like Adsorbent Materials and Adsorption Behavior Via Flat-Histogram Monte Carlo
Nathan A. Mahynski, Daniel W. Siderius and Vincent K. Shen

10:30 AM
Break

10:50 AM
(303h) Molecular Design of Zirconium Metal-Organic Frameworks for CO2 Separation
Kang Zhang, Zhiwei Qiao and Jianwen Jiang
See more of this Group/Topical: Separations Division
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