683 Molecular Simulation of Adsorption

Friday, November 20, 2020: 8:00 AM - 9:00 AM
Separations Division (02) (PreRecorded+)

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 Neimark Email: aneimark@rutgers.edu
Co-Chair:
Daniel W. Siderius Email: daniel.siderius@nist.gov


(683a) Determination of Orientation and Conformation of Lysozyme at the Air-Water Interface Using an Integrated MD/SFG Approach
Sarah Alamdari, Steven J. Roeters, Thaddeus Golbek, Lars Schmüser, Tobias Weidner and Jim Pfaendtner


(683b) Density Functional Theory Model for Adsorption-Induced Deformation of Materials with Non-Convex Pore Geometry
Andrei Kolesnikov and Gennady Gor


(683c) Optimal Packing of CO at High Coverage on Pt(100) and Pt(111) Surfaces
Vaidish Sumaria, Luan Nguyen, Geng Sun, Franklin (Feng) Tao and Philippe Sautet


(683d) Quantitatively Accurate Theory to Predict Adsorbed Configurations of Surfactants at Polar Surfaces
Sumit Sharma and Xueying Ko


(683e) 2D Phase Transitions of Fluid Adsorbed in Cylindrical Mesopores: Influence of Adsorbent-Adsorbate Interactions
Daniel W. Siderius, William P. Krekelberg and Vincent K. Shen


(683f) Impact of Solvated Water Layer on Adsorption of Selenium Oxo-Anion on <012> Hematite Surface
Srishti Gupta and Christopher L. Muhich


(683g) Microkinetic Modeling Strategy Considering Topologic Aspect of a Cu Catalytic Surface Based on Kinetic Monte-Carlo
Jiyeong Cho, Jongmin Park, Myung-June Park and Wonbo Lee


(683h) Application of Derjaguin-Broekhoff-De Boer Theory and Molecular Simulation for Calculation of Solvation Pressure in Spherical Mesopores
Alina Emelianova, Max Maximov and Gennady Gor
See more of this Group/Topical: Separations Division
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