510 Molecular Simulation of Adsorption II

Wednesday, November 19, 2014: 12:30 PM
310 (Hilton Atlanta)
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

Chair:
Daniel W. Siderius
Email: daniel.siderius@nist.gov

Co-Chair:
Flor R. Siperstein
Email: flor.siperstein@manchester.ac.uk

- indicates paper has an Extended Abstract file available on CD.

File available
12:30 PM
(510a) Crucial Role of Blocking Inaccessible Cages in the Simulation of Gas Adsorption in a Paddle-Wheel Metal-Organic Framework
Kang Zhang, Anjaiah Nalaparaju, Yifei Chen and Jianwen Jiang

12:49 PM
(510b) Elasticity of Simple Fluids Confined in Nanopores
Gennady Gor

1:08 PM
(510c) Modeling and Visualization of Elastic Layer-Structured Metal-Organic Framework-11 Encapsulating CO2: Toward a Better Understanding of Gate Adsorption Behavior
Hideki Tanaka, Shotaro Hiraide, Satoshi Watanabe and Minoru Miyahara

1:27 PM
(510d) Modeling Diffusion of Linear Hydrocarbons in Pure Silica Zeolite LTA Using Transition Path Sampling
Salah Eddine Boulfelfel, David Sholl and Peter I. Ravikovitch

1:46 PM
(510e) Computational Screening of Porous Coordination Networks for Adsorption and Membrane-Based Gas Separations
Tugba Nur Ozturk, Ilknur Erucar and Seda Keskin

2:05 PM
(510f) Using Computational Modeling to Identify Functionalization Strategies for Selective Contaminant Removal from Ambient Air with Uio-66
Hakan Demir, Krista S. Walton and David S. Sholl

2:24 PM
(510g) Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets
Peng Bai, Emmanuel Haldoupis, David H. Olson, Michael Tsapatsis and J. Ilja Siepmann

2:43 PM
(510h) Force Field Development for Gas Adsorption in the M-MOF-74 Series Based on First Principles Calculations
Emmanuel Haldoupis, Huiliang Shi, Joshua Borycz, Konstantinos D. Vogiatzis, Laura Gagliardi and J. Ilja Siepmann
See more of this Group/Topical: Separations Division
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