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Molecular Simulation of Adsorption I
Chair(s):
Neimark, A. V., Rutgers, The State University of New Jersey
Co-chair(s):
Ravikovitch, P. I., ExxonMobil Research and Engineering

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.

Papers:
8:30 AM
(452a) Computational Generation of Low-Energy Configurations of Zeolite NaY
8:48 AM
(452b) Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields
9:06 AM
(452c) Ionomers of Intrinsic Microporosity (IonomIMs): In silico Development of Ionic-Functionalized Gas Separation Membranes
9:24 AM
(452d) Combining Ab Initio and Classical Simulation Techniques in a High-Throughput Fashion to Assess Hydrogen Uptake in Metal-Organic Frameworks
9:42 AM
(452e) Exploration of the Relationship Between Bare Sorbent Flexibility and Resulting Adsorption Behavior Via Flat-Histogram Monte Carlo
10:00 AM
(452f) Simulating the Sorption of Small-Molecule Growth Modifiers on Zeolites
10:18 AM
(452g) Critical Conditions of Polymer Adsorption on Porous Substrates
10:36 AM
(452h) Dynamic Properties of Water in Metal-Organic Frameworks
Topics: 
Adsorption
Materials

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Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00