2024 AIChE Annual Meeting

Session: Molecular and Data Science Modeling of Adsorption

This session focuses on the studies of adsorption in materials via molecular simulations and/or through data-science approaches.

Chair

Gennady Gor, New Jersey Institute of Technology

Co-Chair

Nicholas Corrente, Rutgers University

Presentations

12:30 PM

(556a) Physics-Based Universal Representation of Single and Multi-Component Equilibria to Simulate Complex Adsorption Processes
Anjana Puliyanda, Raviraju Vysyaraju, Arvind Rajendran

12:45 PM

(381x) Self-Diffusion of Volatile Organic Compounds in Zr-MOFs: A Joint Computational and Experimental Study
Nickolas Gantzler, R Eric Sikma, Hannah Gruenwald, Michael E. Chandross, Keith Fritzsching, Dorina F. Sava Gallis, N. Scott Bobbitt

01:00 PM

(556c) Data-Driven Screening of Metal-Organic Frameworks for Selective C2 Separations
Matthew Rivera, Gianmarco Terrones, Zachary Smith, Heather Kulik

01:15 PM

(556d) Using Data Mining and Large Language Models for a Large-Scale Comparison of Adsorption from Molecular Simulation and Experiment
Thang Pham, Kevin Yao, Nathan Wang, Henry Wolters, Stephanie Zakhia, Joern Siepmann, Daniela Kohen, Randall Snurr

01:30 PM

(556e) Integrating Stability with High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture in Wet Flue Gas: A Combination of Machine Learning and Molecular Simulation
Zhiming Zhang, Zhongyi Jiang, Jianwen Jiang

01:45 PM

(556f) Machine Learning Approach to Predict Adsorption Properties in Cofs
Gnaneshwar Sampathirao, Satwik Swagat Mishra, Nabil Magbool Jan, Sasidhar Gumma

02:05 PM

(556g) Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets
J. Ilja Siepmann, Roshan Ashokbhai Patel, Prerna Prerna, Ramanish Singh, Jesse Prelesnik, Daniela Kohen, Michael Tsapatsis

02:20 PM

(556h) Using Trajectory-Extending Kinetic Monte Carlo Simulations to Reassess Membrane Selectivities for Gas Mixtures in Carbon Molecule Sieves
Subhadeep Dasgupta, K Ganapathy Ayappa, Prabal K. Maiti