Molecular Simulation of Adsorption | AIChE

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Molecular Simulation of Adsorption

Chair(s)

Neimark, A., Rutgers University

Co-chair(s)

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.

Presentations

8:00 AM
(683a) Determination of Orientation and Conformation of Lysozyme at the Air-Water Interface Using an Integrated MD/SFG Approach
8:15 AM
(683b) Density Functional Theory Model for Adsorption-Induced Deformation of Materials with Non-Convex Pore Geometry
8:30 AM
(683c) Optimal Packing of CO at High Coverage on Pt(100) and Pt(111) Surfaces
8:45 AM
(683d) Quantitatively Accurate Theory to Predict Adsorbed Configurations of Surfactants at Polar Surfaces
9:00 AM
(683e) 2D Phase Transitions of Fluid Adsorbed in Cylindrical Mesopores: Influence of Adsorbent-Adsorbate Interactions
9:15 AM
(683f) Impact of Solvated Water Layer on Adsorption of Selenium Oxo-Anion on <012> Hematite Surface
9:30 AM
(683g) Microkinetic Modeling Strategy Considering Topologic Aspect of a Cu Catalytic Surface Based on Kinetic Monte-Carlo
9:45 AM
(683h) Application of Derjaguin-Broekhoff-De Boer Theory and Molecular Simulation for Calculation of Solvation Pressure in Spherical Mesopores

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Individuals

AIChE Pro Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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