2021 Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption II

Chair

Gor, G., New Jersey Institute of Technology

Co-Chair

Emelianova, A., New Jersey Institute of Technology

Presentations

12:30 PM

(675a) Synergistic Effects in the Adsorption of Surfactant Mixtures Studied Via Molecular Simulations
Ko, X., Sharma, S.

12:50 PM

(675c) Quantification of Variations in Experimental and Molecular Simulation Data for CO2 Adsorption Isotherm By Hierarchical Bayesian Estimation.
Kojima, S., Kawajiri, Y., Park, J., Sholl, D., Yajima, T., Realff, M., Fujiki, J.

01:10 PM

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

01:30 PM

(675e) Generation and Characterization of Soft Porous Coordination Polymers for Gas Adsorption
Villa Santos, C., Colón, Y.

01:50 PM

(582c) Temperature Extrapolation of Henry Law Constants: Expanding the Thermodynamic Space of Adsorbent Screening
Siderius, D., Hatch, H., Shen, V. K.

02:10 PM

(582e) Comparison of Fluorine Functionalization Strategies in MOFs for the Removal of Poly- and Perfluoroalkyl Substances from Water
Yazaydin, O., Erkal, T. S.

02:30 PM

(582f) Towards Process-Materials Co-Optimization: Automatic Generation of Optimizable MOF Structure-Function Relationships
Biegler, L., Yin, X., Gounaris, C.