2025 AIChE Annual Meeting

Session: Molecular Simulations for Designing Adsorbents and Adsorption Processes

This session presents the most recent advances in the molecular simulations of adsorbents, adsorption phenomena, molecular recognition, adsorption properties and parameters, and mass transfer kinetics and properties.

Chair

Peter Ravikovitch, ExxonMobil Research and Engineering

Co-Chair

Alexander Neimark, Rutgers University

Presentations

12:30 PM

(567a) Molecular Simulation Study on Kinetics of CO2 Adsorption in Mg-MOF Decorated with Amine Groups
Scott Bobbitt, Jon Vogel, Jacob A. Harvey, David Montes da oca Zapiain, Nickolas Gantzler, Jonathan Owens, Xiaolei Shi, Bojun Feng

01:02 PM

(567c) Molecular Simulations in the Design of Novel Clay-Based Adsorbents for PFAS
Xenophon Xenophontos, Johnson O. Oladele, Meichen Wang, Kendall Lilly, Laura Martinez, Timothy D. Phillips, Phanourios Tamamis

01:18 PM

(567d) Integrated Computational and Experimental Solution Uptake of Liquid Organic Hydrogen Carriers in Zr MOF-808
Jireh García Sánchez, Jacob T. Bryant, Jan Hofmann, Yinan Xu, Magali Ferrandon, Karena Chapman, Massimiliano Delferro, Juan J. de Pablo

01:34 PM

(567e) Comparative Analysis of Force Fields for Simulations of Adsorption-Induced Deformation in Kerogen
Nicholas Corrente, Shivam Parashar, Alexander Neimark

01:50 PM

(567f) Microscopic Origin of Hysteresis in CH4 Sorption-Induced Deformed Coal Matrix: Insights from Stepwise Hybrid Gcmc/MD Simulations
Quanlin Yang, Zhehui Jin

02:06 PM

(567g) Grand Canonical Monte Carlo Simulation of CO Adsorption on Cobalt(0001) in Near- and Super-Critical CO/Hexane Mixtures: Relevance to Fischer-Tropsch Synthesis
Kenneth Benjamin, Carrie Veer Horwath, Christer Karlsson