305 Molecular Simulation of Adsorption I

Tuesday, November 10, 2015: 8:30 AM - 11:00 AM
255D (Salt Palace Convention Center)

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@rutgers.edu
Co-Chair:
Gennady Gor Email: ggor@princeton.edu
- indicates paper has an Extended Abstract file available on CD.



8:30 AM
(305a) On Adsorption Hysteresis in Closed-End Pores: Isotherm Reconstruction and Free Energy Analysis Via Flat-Histogram Monte Carlo Simulation
Daniel W. Siderius, Vincent K. Shen and Duong D. Do


8:50 AM
(305b) Multi-Component Gas Separation of Sour Natural Gas Mixtures Using All-Silica Zeolites
Mansi S. Shah, Michael Tsapatsis and J. Ilja Siepmann


9:10 AM
(305c) Application of Classical DFT for Screening of MOFs for CO2 Capture
Yun Tian, Jia Fu, Shijie Sheng and Jianzhong Wu


9:30 AM
(305d) Insights into the Coordination Polymer Ligand Deformation upon CO2 Adsorption through Grand Canonical Monte Carlo Simulations
Paul Meza-Morales, Diego Gomez-Gualdron and Maria Curet-Arana


9:50 AM
(305e) Understanding Gas Adsorption in MOF-5/Graphene Oxide Composite Materials: A Computational Study
Li-Chiang Lin, Dooahm Baek and Jihan Kim

File available
10:10 AM
(305f) Computational Study of the Adsorption Properties of M(bdc)(ted)0.5 (M = Ni, Zn)
Jorge L. Rosa-Raíces, Paul Meza-Morales and Maria Curet-Arana
See more of this Group/Topical: Separations Division
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