2020 Virtual AIChE Annual Meeting

Session: Molecular Simulation of Adsorption

Chair

Neimark, A., 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
Alamdari, S., Roeters, S. J., Golbek, T., Schmüser, L., Weidner, T., Pfaendtner, J.

08:15 AM

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

08:30 AM

(683c) Optimal Packing of CO at High Coverage on Pt(100) and Pt(111) Surfaces
Sumaria, V., Sautet, P., Sun, G., Nguyen, L., Tao, F.

08:45 AM

(683d) Quantitatively Accurate Theory to Predict Adsorbed Configurations of Surfactants at Polar Surfaces
Sharma, S., Ko, X.

09:00 AM

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

09:15 AM

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

09:30 AM

(683g) Microkinetic Modeling Strategy Considering Topologic Aspect of a Cu Catalytic Surface Based on Kinetic Monte-Carlo
Cho, J., Park, J., Park, M. J., Lee, W. B.

09:45 AM

(683h) Application of Derjaguin-Broekhoff-De Boer Theory and Molecular Simulation for Calculation of Solvation Pressure in Spherical Mesopores
Emelianova, A., Maximov, M., Gor, G.