2020 Virtual AIChE Annual Meeting

Session: Molecular Simulation of Adsorption

Chair

Alexander Neimark, Rutgers University

Co-Chair

Presentations

08:00 AM

(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, Jim Pfaendtner

08:15 AM

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

08:30 AM

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

08:45 AM

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

09:00 AM

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

09:15 AM

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

09:30 AM

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

09:45 AM

(683h) Application of Derjaguin-Broekhoff-De Boer Theory and Molecular Simulation for Calculation of Solvation Pressure in Spherical Mesopores
Alina Emelianova, Max Maximov, Gennady Gor