2022 Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption II

Chair

Peter Ravikovitch, ExxonMobil Research and Engineering

Co-Chairs

Alexander Neimark, Rutgers University
Gennady Gor, New Jersey Institute of Technology

Presentations

08:00 AM

(610a) Selective Removal of Selenate from Selenate-Sulphate Water Solution By Adsorption on Dispersed Single Atoms on [012] Al2O3 Surface: An Ab-Initio Study
Srishti Gupta, Adam Chismar, Christopher Muhich

08:15 AM

(610b) Modeling the Interactions of Heavy Organic Aerosols with Water-Harvesting Metal-Organic Frameworks
Raghuram Thyagarajan, David Sholl

08:30 AM

(610c) Predicting Adsorption of 1,4-Dioxane in All-Silica Zeolites Using Molecular Simulations
Samiha Sharlin, Tyler R. Josephson

08:45 AM

(610d) Accelerating Solvent Selection for Type II Porous Liquids
Chao-Wen Chang, David Sholl, Isaiah Borne, Ryan P. Lively, Robin Lawler

09:15 AM

(610f) Quantitative Insights into the Influence of MOF Defects on Adsorption Properties
Zhenzi Yu, Cai Xuqing, David Sholl

09:30 AM

(610g) A Molecular-Scale Study of Monazite Beneficiation through Computational and Spectroscopic Techniques
Luke Gibson, Diana Stamberga, Vera Bocharova, Benjamin Doughty, Robert Sacci, Lawrence Anovitz, Vyacheslav S. Bryantsev

09:45 AM

(610h) Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
Thang Pham, Randall Snurr

10:00 AM

(610i) Prediction of Metal-Organic Interactions and Molecular Assembly in High Accuracy and Speed
Cheng Zhu, Hendrik Heinz, Samuel Edmund Hoff