2013 AIChE Annual Meeting

Session: Molecular Simulation of Adsorption II

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

Peter Ravikovitch, ExxonMobil Research and Engineering

Co-Chair

Presentations

12:30 PM

(687a) Controllable Phase Transition of CuBTC Metal-Organic Framework and Its Application in CO2 Capture and Storage
Liangliang Huang, Suoying Zhang, Keith E. Gubbins, Xiaohua Lu

12:47 PM

(687b) Thermodynamic Stability of Hypothetical ZIF-8 Polymorphs Using Molecular Simulations
Jason Gee, David S. Sholl

01:04 PM

(687c) Adsorption of 5-Hydroxymethyl-Furfural (HMF) From Liquid Water/Dimethyl Sulfoxide (DMSO) Solutions Onto Hydrophobic Zeolites: An Experimental and Simulation Study
Ruichang Xiong, Marta León, Vladimiros Nikolakis, Stanley I. Sandler, Dionisios G. Vlachos

01:21 PM

(687d) Preferential Adsorption From Liquid Ethanol-Water Mixtures in Alumina Pores
Anh T. Phan, David R. Cole, Alberto Striolo

01:38 PM

(687e) Computer Simulation of Water Sorption On Flexible Protein Matrices
Jeremy C. Palmer, Pablo Debenedetti

01:55 PM

(687f) Adsorption of Polyols and Furfurals in All-Silica Zeolites
Peng Bai, Michael Tsapatsis, Joern Siepmann

02:11 PM

(687g) Self-Assembled Monolayer of Carboxylate On Calcite (101 ?4) Surface: Molecular Dynamics Simulation Approach
ByeongJae Chun, Seung Geol Lee, Giuseppe F. Brunello, Ji Il Choi, Seung Soon Jang

02:28 PM

(687h) Elucidating the Details of Protein Transport in Polymer-Grafted Ion Exchangers Through Multi-Scale Modeling
Giorgio Carta, Joseph Basconi, Michael R. Shirts

02:45 PM

(687i) Investigation of the Critical Point of Adsorption of Polymer Chains On Porous Adsorbents
Richard T. Cimino, Alexander V. Neimark