2024 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

Alexander Neimark, Rutgers University

Co-Chair

Filip Formalik, Northwestern University

Presentations

03:30 PM

(615a) Coupling Adsorption and Mechanical Properties of Nanoporous Carbon Using 3D Molecular Models
Nicholas Corrente, Elizabeth Hinks, Aastha Kasera, Raleigh Gough, Alexander Neimark

03:45 PM

(615b) Flat-Histogram Monte Carlo Simulation of Binary Adsorption in Crystalline Porous Adsorbents
Daniel Siderius, Harold Hatch, Vincent K Shen

04:00 PM

(615d) Novel Macrocycle-Based Sorbents for Effective Removal of per- and Poly-Fluorinated Alkyl Substances (PFAS) from Water.
Ameevardhan Singh Patyal, Yilang Sun, George Hana, Yuexiao Shen, Joshua Howe

04:15 PM

(615e) Probing the Relationships between the Pore Nanostructure of Kerogen and the Transport Behavior of Confined Hydrocarbons Using a Coarse-Grained Model
Dmitry Lapshin, Bennett Marshall, Peter Ravikovitch, Erich A. Muller

04:30 PM

(615f) Elucidating Vinylidene Fluoride Adsorption in Core-MOFs: Progressing from Force Field Development to Feature Analysis
Athulya Surendran Palakkal, Yue Yifei, Saad Aldin Mohamed, Jianwen Jiang

04:45 PM

(615g) Modeling Adsorption Equilibrium in Flexible Kerogen Pores Using Hybrid Molecular Dynamics/Monte Carlo
Shivam Parashar, Peter Ravikovitch, Alexander Neimark

05:00 PM

(615h) Designing Selective Nanoporous Materials for VOC Capture Applied to Breath Diagnostics: Insights from Simulation and Experiments
Scott Bobbitt, Eric Sikma, Michael E. Chandross, Jason Sammon, Dorina F. Sava Gallis

05:15 PM

(615i) Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
Jia Yuan Chng, David Sholl