2021 Annual Meeting

Session: Molecular Simulations for Designing Adsorbents and Adsorption Processes II

Chair

Alexander Neimark, Rutgers University

Co-Chair

Presentations

03:30 PM

(684a) Collective Adsorption of Carbon Dioxide and Hydrocarbons Mixtures in Nanopores: A DFT Study
Irina Nesterova, Yuriy Kanygin, Mariia Vaganova, Aleksey Khlyupin

03:48 PM

(684b) Using Multi-Scale Simulations to Understand CO2 Solubility and Separation in Multivalent Ionic Liquids
Xiaoyang Liu, Jason Bara, C. Heath Turner

04:06 PM

(684c) Liquid Phase Modeling for Removal of Contaminants of Emerging Concerns and Zeolite Catalysis
Andreas Heyden, Subrata Kumar Kundu

04:24 PM

(684d) Computational Study of the Effect of Amine-Functionalization on MOFs for Enhancing CO2 Capture
Daniel Bahamon, Ismail Alkhatib, Lourdes Vega, Maryam Khaleel, Santiago Builes

04:42 PM

(684e) How the Shape and Surface Energy of Nanopores Affects the Adsorption of Confined Fluids
Harry Cardenas, Erich A. Muller

05:00 PM

(684f) Role of Solvents in Drug Adsorption in Metal Organic Frameworks (MOFs)
Abhishek Sose, Sanket Deshmukh

05:18 PM

(684g) Monte Carlo Simulations to Understand Solvent Adsorption in MOF Uio-66
Roshan Ashokbhai Patel, Matheus Dorneles de Mello, Huong Giang Nguyen, Roger D. van Zee, Matthew Neurock, Michael Tsapatsis, Joern Siepmann

05:36 PM

(539e) Water Adsorption and Diffusion in Amino Acid Functionalized MOF Channels
Fan Li, Ozgur Yazaydin