Session: Molecular Simulation of Adsorption II (2010 Annual Meeting)

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

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

Alexander V. Neimark
Rutgers University
Department of Chemical and Biochemical Engineering
98 Brett Road
Piscataway, NJ 08854-8058
Phone Number: 732-445-0834
Email: aneimark@Rutgers.edu

Co-Chair:

Peter I. Ravikovitch
ExxonMobil Research and Engineering Co
Annandale, NJ 08801
Phone Number: 908- 730-2280
Email: peter.ravikovitch@exxonmobil.com

Papers:

159a

Prediction of CO2 Separation in Functional Porous Aromatic Frameworks From Molecular Simulation
Ravichandar Babarao, Oak Ridge National Laboratory; Sheng Dai, Oak Ridge National Laboratory; De-en Jiang, Oak Ridge National Laboratory

159b

Molecular Simulation of Adsorption in Zeolitic Imidazolate Frameworks (ZIFs) for Gas Capture and Separation
Yao Houndonougbo, Eastern Washington University; Ning He, University of Kansas; Brian B. Laird, University of Kansas; Mark Asta, University of California–Berkeley

159c

Effect of Water On Adsorption in Metal-Organic Frameworks: Insight From Molecular Simulation
Ravichandar Babarao, National University of Singapore; Chen Yifei, National University of Singapore; Jianwen Jiang, National University of Singapore

159d

Quantum Mechanical Investigation of Ammonia Adsorption On Mixed Hydroxylated Copper Sulfate-Silica System
Jyothirmai Ambati, University of Kentucky; Hamzah Saiyed, University of Kentucky; Stephen E. Rankin, University of Kentucky

159e

Densitiy Funtional Theory Study of CO2 Sequestration On Magnesium-Based Adsorbents
Soonchul Kwon, Georgia Institute of Technology; Wangro Lee, Chonbuk National University; Ji Il Choi, Georgia Institute of Technology; Seung Geol Lee, Georgia Institute of Technology; Seung Soon Jang, Georgia Institute of Technology

159f

Atomic-Level Modeling of Separation CO2 Using Metal-Organic Framework Membranes
Jin-Chen Liu, University of Pittsburgh; De-Li Chen, University of Pittsburgh; Abraham C. Stern, University of South Florida; Karl Johnson, University of Pittsburgh; Brian Space, University of South Florida

159g

Simulation of the Gas Separation in Hybrid Inorganic-Organic Membrane
Zhenxing Wang, Virginia Polytechnic Institute and State University; Luke E. K. Achenie, Virginia Polytechnic Institute and State University

159h

Surface Modification of Kaolinite for Tunable Surface Characteristics and High Sustainability: Multi-Scale Modeling Approach
Seung Geol Lee, Georgia Institute of Technology; Ji Il Choi, Georgia Institute of Technology; Wonsang Koh, Georgia Institute of Technology; Seung Soon Jang, Georgia Institute of Technology

See more of this Group/Topical: Separations Division

<< Previous Session | Next Session >>