2021 Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption II

Chair

Gennady Gor, New Jersey Institute of Technology

Co-Chair

Alina Emelianova, New Jersey Institute of Technology

Presentations

12:30 PM

(675a) Synergistic Effects in the Adsorption of Surfactant Mixtures Studied Via Molecular Simulations
Xueying Ko, Sumit Sharma

12:50 PM

(675c) Quantification of Variations in Experimental and Molecular Simulation Data for CO2 Adsorption Isotherm By Hierarchical Bayesian Estimation.
Sotaro Kojima, Yoshiaki Kawajiri, Jongwoo Park, David Sholl, Tomoyuki Yajima, Matthew Realff, Junpei Fujiki

01:10 PM

(675d) A Combined ML-Simulation Approach for the Assessments of the Thermodynamic Properties of Adsorption in MOFs and Cofs
Caroline Desgranges, Jerome Delhommelle

01:30 PM

(675e) Generation and Characterization of Soft Porous Coordination Polymers for Gas Adsorption
Christian Villa Santos, Yamil Colón

01:50 PM

(582c) Temperature Extrapolation of Henry Law Constants: Expanding the Thermodynamic Space of Adsorbent Screening
Daniel Siderius, Harold Hatch, Vincent K. Shen

02:10 PM

(582e) Comparison of Fluorine Functionalization Strategies in MOFs for the Removal of Poly- and Perfluoroalkyl Substances from Water
Ozgur Yazaydin, Turan Selman Erkal

02:30 PM

(582f) Towards Process-Materials Co-Optimization: Automatic Generation of Optimizable MOF Structure-Function Relationships
Lorenz Biegler, Xiangyu Yin, Chrysanthos Gounaris