Molecular Simulations for Designing Adsorbents and Adsorption Processes I | AIChE

Other Sites & Tools

Technical Groups

Molecular Simulations for Designing Adsorbents and Adsorption Processes I

Chair(s)

Neimark, A., Rutgers University

Co-chair(s)

Ravikovitch, P., ExxonMobil Research and Engineering

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.

Presentations

12:30 PM
(609a) Designing Selective Nanoporous Materials for VOC Capture Applied to Breath Diagnostics: Insights from Simulation and Experiments
12:43 PM
(609b) Computational Design of Macrocyclic Sorbents for Effective Removal of Chlorinated Volatile Organic Compounds (CVOCs) and 1,4-Dioxane from Groundwater.
12:56 PM
(609c) A Molecular Level Understanding of Structural Rearrangement in Ligand-Lanthanide-Water Systems for Selective Recovery of Lanthanides
1:09 PM
(609d) Implications of Material Functionalization and Solvent Identity on the Synthesizability and Polymorph Selection of Metal-Organic Frameworks
1:22 PM
(609e) Computational Analysis of Deep Eutectic Solvents for Rare Earth Metal Extraction Via COSMO Simulations
1:35 PM
(609f) Simulating Soft Porous Coordination Polymers As Adsorbents
1:48 PM
(609g) Molecular Insights into the Interfacial Driving Forces behind Monazite Beneficiation
2:01 PM
(609h) Mesocanonical Ensemble Simulations to Model Adsorption Phase Transitions within Nanopores
2:14 PM
(609i) Adsorption-Induced Deformation of Nanoporous Carbons with Mixtures: A Hybrid MC/MD Approach
2:27 PM
(609j) Optimisation of Cyclic Adsorption Processes in a Commercial Simulator
2:40 PM
(609k) Data-Driven Screening of Metal-Organic Frameworks for Selective C2 Separations

Topics 

Adsorption

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Pro Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

More Conference Links