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Publications
Proceedings
2022 Annual Meeting
Separations Division
Molecular Simulations for Designing Adsorbents and Adsorption Processes
2022 Annual Meeting
Session: Molecular Simulations for Designing Adsorbents and Adsorption Processes
Chair
Alexander Neimark
, Rutgers University
Co-Chair
Peter Ravikovitch
, ExxonMobil Research and Engineering
Presentations
12:30 PM
(645a) Effect of Energetical and Geometrical Heterogeneity of Kerogen on BET Surface Area Characterization and Methane Adsorption
Yingnan Wang, Wanying Pang, Zhehui Jin
12:45 PM
(645b) Deformation of Nanoporous Carbons Induced By Multicomponent Adsorption: Insight from the SAFT-DFT Model
Nicholas Corrente, Alexander Neimark
01:00 PM
(645j) Designing Highly-Selective Sorbents for Diagnosing Respiratory Disease Via Breath Analysis
Scott Bobbitt, Michael E. Chandross, Jason Sammon, Jacob I. Deneff, Dorina F. Sava Gallis
01:15 PM
(645d) Flat-Histogram Simulations of Water in MOFs: Advanced Strategies for Overcoming Sampling Challenges
Daniel Siderius, Harold Hatch, Vincent K. Shen
01:30 PM
(572f) An Efficient Featurization Scheme for Machine-Learning Predictions of Diverse Molecules in Metal-Organic Frameworks
Sihoon Choi, Andrew Medford, David Sholl, Xiaohan Yu
01:45 PM
(645f) Impact of Metal-Organic Framework Characteristics on Electrostatic Interactions for GCMC-Simulated Adsorption
Brandon Bout, Krista Walton
02:15 PM
(645h) Modelling Hierarchical Carbon-Based Materials for CO2 Capture and Separation
Lourdes Vega, Maryam Khaleel, Daniel Bahamon, Nour Alkhatib, Mohammad Abu Zahra
02:30 PM
(645i) Modeling of Adsorption and Diffusion of Chemical Agents and Simulants in UiO-66
Chinmay Mhatre, Jacob Wardzala, Meiirbek Islamov, Paul Boone, Christopher E. Wilmer, Karl Johnson