2010 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

Alexander V. Neimark, Rutgers University

Co-Chair

Peter Ravikovitch, ExxonMobil Research and Engineering

Presentations

03:15 PM

(159a) Prediction of CO2 Separation in Functional Porous Aromatic Frameworks From Molecular Simulation
Ravichandar Babarao, Sheng Dai, De-en Jiang

03:33 PM

(159b) Molecular Simulation of Adsorption in Zeolitic Imidazolate Frameworks (ZIFs) for Gas Capture and Separation
Yao Houndonougbo, Ning He, Brian B. Laird, Mark Asta

03:51 PM

(159c) Effect of Water On Adsorption in Metal-Organic Frameworks: Insight From Molecular Simulation
Ravichandar Babarao, Chen Yifei, Jianwen Jiang

04:09 PM

(159d) Quantum Mechanical Investigation of Ammonia Adsorption On Mixed Hydroxylated Copper Sulfate-Silica System
Jyothirmai Ambati, Hamzah Saiyed, Stephen E. Rankin

04:27 PM

(159e) Densitiy Funtional Theory Study of CO2 Sequestration On Magnesium-Based Adsorbents
Soonchul Kwon, Wangro Lee, Ji Il Choi, Seung Geol Lee, Seung Soon Jang

04:45 PM

(159f) Atomic-Level Modeling of Separation CO2 Using Metal-Organic Framework Membranes
Jin-Chen Liu, Karl Johnson, De-Li Chen, Brian Space, Abraham C. Stern

05:03 PM

(159g) Simulation of the Gas Separation in Hybrid Inorganic-Organic Membrane
Zhenxing Wang, Luke E. K. Achenie

05:21 PM

(159h) Surface Modification of Kaolinite for Tunable Surface Characteristics and High Sustainability: Multi-Scale Modeling Approach
Seung Soon Jang, Seung Geol Lee, Ji Il Choi, Wonsang Koh