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