2015 AIChE Annual Meeting Proceedings

Session: Molecular Simulation of Adsorption I

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.

Chair

Alexander V. Neimark, Rutgers, The State University of New Jersey

Co-Chair

Gennady Gor, Rutgers, The State University of New Jersey

Presentations

08:30 AM

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

08:50 AM

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

09:10 AM

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

09:30 AM

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

09:50 AM

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

10:10 AM

(305f) Computational Study of the Adsorption Properties of M(bdc)(ted)0.5 (M = Ni, Zn)
Paul Meza-Morales, Maria Curet-Arana, Jorge L. Rosa-Raíces