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

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

Co-Chair

Gor, G., 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
Siderius, D., Shen, V. K., Do, D. D.

08:50 AM

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

09:10 AM

(305c) Application of Classical DFT for Screening of MOFs for CO2 Capture
Tian, Y., Fu, J., Sheng, S., Wu, J.

09:30 AM

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

09:50 AM

(305e) Understanding Gas Adsorption in MOF-5/Graphene Oxide Composite Materials: A Computational Study
Kim, J., Lin, L. C., Baek, D.

10:10 AM

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