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Publications
Proceedings
2022 Annual Meeting
Separations Division
Molecular and Data Science Modeling of Adsorption II
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.