369 Molecular Simulation of Adsorption II

Tuesday, November 15, 2016: 12:30 PM - 3:00 PM
Cyril Magnin II (Parc 55 San Francisco)
Description:
Papers on molecular simulation.

Sponsor:
Adsorption and Ion Exchange

Chair:
Peter I. Ravikovitch
Email: peter.ravikovitch@exxonmobil.com

Co-Chair:
Daniel W. Siderius
Email: daniel.siderius@nist.gov


12:30 PM
(369a) Calculation of the Isosteric Heat of Adsorption Using Quenched Solid Density Functional Theory
Richard T. Cimino, Piotr Kowalczyk, Peter I. Ravikovitch and Alexander V. Neimark

12:50 PM
(369b) Molecular Insight into Seawater Pervaporation through Zeolitic Imidazolate Framework Membranes
Krishna Mohan Gupta, Zhiwei Qiao, Kang Zhang and Jianwen Jiang

1:10 PM
(369c) Effects of Adsorbent Material Properties on the Selective Separation of Supercritical Multicomponent Fluid Mixtures
Nathan A. Mahynski and Vincent K. Shen

1:30 PM
(369d) Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT Derived Force Fields
Ambarish R. Kulkarni and David S. Sholl

1:50 PM
(369e) Applicability of Polarizable Force Fields for M-MOF-74
Tim Becker, Li-Chiang Lin, David Dubbeldam and Thijs Vlugt

2:10 PM
Break

2:30 PM
(369g) Adsorptive Separation of Ethane and Ethylene Using All-Silica Zeolites
Mansi S. Shah, Michael Tsapatsis and J. Ilja Siepmann

2:50 PM
(369h) Hydrogen Adsorption on Metal Hexaboride Surfaces: An Ab Initio Study
Kevin Schmidt and Victor R. Vasquez
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