2018 AIChE Annual Meeting

Session: Molecular Simulation of Adsorption I

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.

Chair

Alexander Neimark, Rutgers Univerisity

Co-Chair

Ateeque Malani, Indian Institute of Technology Bombay

Presentations

12:30 PM

(520a) Understanding the Unique Sorption of Alkane-?,?-Diols in All-Silica Zeolites
Joern Siepmann, Robert F. DeJaco, Matheus Dorneles de Mello, Michael Tsapatsis, Bahman Elyassi, Nitish Mittal

12:50 PM

(520b) A New Approach to Predict Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites
Miguel Jorge, Christopher Campbell, José R. B. Gomes, Michael Fischer, Kristina Sladekova

01:10 PM

(520c) The Effect of Intrinsic Framework Flexibility on Adsorption Properties in Metal-Organic Frameworks: A Computational Exploration
Mayank Agrawal, Dai Tang, David S. Sholl

01:30 PM

(520d) Quasi-2D Phase Transition of Methane Adsorbed in Cylindrical Silica Mesopores
William P. Krekelberg, Daniel Siderius, Wei-Shan Chiang, Vincent K. Shen, Yun Liu

01:50 PM

(520e) Molecular Model Development with Reliable Charge Distributions for Gaseous Adsorption in Nanoporous Materials
Eun Hyun Cho, Li-Chiang Lin

02:10 PM

(520f) Computational Design of Electric Field Responsive Metal-Organic Frameworks for Directional Flow
Ozgur Yazaydin, Benjamin Tam, Sadanandam Namsani

02:30 PM

(520g) Temperature Dependence of the Elastic Moduli of Confined Liquid Argon
Christopher D. Dobrzanski, Gennady Gor