2021 Annual Meeting

Session: Molecular Simulations for Designing Adsorbents and Adsorption Processes I

Chair

Alexander Neimark, Rutgers University

Co-Chair

Presentations

03:30 PM

(539a) Molecular Simulation of Adsorption Hysteresis of n-Alkanes in Nanoporous Materials
Zhao Li, Randall Snurr

03:45 PM

(539b) Improving Computational Assessment of Water Adsorption to Enable Large-Scale Screening of Porous Materials for Water Harvesting
Archit Datar, Matthew Witman, Li-Chiang Lin

04:00 PM

(539c) Predictive Modeling of Microporous Polymeric Adsorbents of Complex Sorbates
Dylan Anstine, Dai Tang, David Sholl, Coray Colina

04:15 PM

(539d) Finding Selective Adsorbent Material for Selenium Oxo-Anion Removal for Water Remediation Using Ab-Initio Study with Hybrid Solvent Method.
Srishti Gupta, Anh Nguyen, Christopher L. Muhich

04:30 PM

(539f) Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials
Alexander Neimark, Nicholas Corrente, Peter Ravikovitch, Aastha Kasera, Elizabeth Hinks

04:45 PM

(539g) Calculation and Analysis of RAST Activity Coefficients for Ethanol/Water Adsorption in All-Silica Zeolites
Peng Bai, Anne Le

05:00 PM

(539h) Modeling the Adsorption Behavior in Irmofs Using Monte Carlo Simulations
Saumil Chheda, Roshan Ashokbhai Patel, Laura Gagliardi, Joern Siepmann

05:15 PM

(366b) Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures
Peter Ravikovitch, Shivam Parashar, Alexander Neimark