2022 Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption II

Chair

Ravikovitch, P., ExxonMobil Research and Engineering

Co-Chairs

Neimark, A., Rutgers University
Gor, G., 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
Gupta, S., Chismar, A., Muhich, C.

08:15 AM

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

08:30 AM

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

08:45 AM

(610d) Accelerating Solvent Selection for Type II Porous Liquids
Chang, C. W., Sholl, D., Borne, I., Lively, R. P., Lawler, R.

09:15 AM

(610f) Quantitative Insights into the Influence of MOF Defects on Adsorption Properties
Yu, Z., Xuqing, C., Sholl, D.

09:30 AM

(610g) A Molecular-Scale Study of Monazite Beneficiation through Computational and Spectroscopic Techniques
Gibson, L., Stamberga, D., Bocharova, V., Doughty, B., Sacci, R., Anovitz, L., Bryantsev, V. S.

09:45 AM

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

10:00 AM

(610i) Prediction of Metal-Organic Interactions and Molecular Assembly in High Accuracy and Speed
Zhu, C., Heinz, H., Hoff, S. E.