2023 AIChE Annual Meeting

Session: Molecular Simulations for Designing Adsorbents and Adsorption Processes I

Chair

Alexander Neimark, Rutgers University

Co-Chair

Peter Ravikovitch, ExxonMobil Research and Engineering

Presentations

12:30 PM

(609a) Designing Selective Nanoporous Materials for VOC Capture Applied to Breath Diagnostics: Insights from Simulation and Experiments
Nickolas Gantzler, Scott Bobbitt, Michael E. Chandross, Jason Sammon, Eric Sikma, Eric N. Coker, Jacob I. Deneff, Hannah Gruenwald, Keith Fritzsching, Dorina F. Sava Gallis

12:43 PM

(609b) Computational Design of Macrocyclic Sorbents for Effective Removal of Chlorinated Volatile Organic Compounds (CVOCs) and 1,4-Dioxane from Groundwater.
Ameevardhan Singh Patyal, Yilang Sun, Yuexiao Shen, Joshua Howe

12:56 PM

(609c) A Molecular Level Understanding of Structural Rearrangement in Ligand-Lanthanide-Water Systems for Selective Recovery of Lanthanides
Sayani Biswas, Rachel Getman

01:09 PM

(609d) Implications of Material Functionalization and Solvent Identity on the Synthesizability and Polymorph Selection of Metal-Organic Frameworks
Fernando Fajardo-Rojas, Ryther Anderson, Diego Gomez Gualdron

01:22 PM

(609e) Computational Analysis of Deep Eutectic Solvents for Rare Earth Metal Extraction Via COSMO Simulations
Laura Fronchetti Guidugli, Toufiq Reza

01:35 PM

(609f) Simulating Soft Porous Coordination Polymers As Adsorbents
James Carpenter, Yamil Colón

01:48 PM

(609g) Molecular Insights into the Interfacial Driving Forces behind Monazite Beneficiation
Luke Gibson, Diana Stamberga, Vera Bocharova, Benjamin Doughty, Robert Sacci, Nikki Thiele, Vyacheslav S. Bryantsev

02:01 PM

(609h) Mesocanonical Ensemble Simulations to Model Adsorption Phase Transitions within Nanopores
Shivam Parashar, Alexander Neimark

02:14 PM

(609i) Adsorption-Induced Deformation of Nanoporous Carbons with Mixtures: A Hybrid MC/MD Approach
Nicholas Corrente, Elizabeth Hinks, Aastha Kasera, Raleigh Gough, Peter I. Ravikovitch, Alexander Neimark

02:27 PM

(609j) Optimisation of Cyclic Adsorption Processes in a Commercial Simulator
Ishan Sharma, Mayank Patel, Qinglin Huang, Udit Gupta

02:40 PM

(609k) Data-Driven Screening of Metal-Organic Frameworks for Selective C2 Separations
Matthew Rivera, Zachary Smith, Heather Kulik