2016 AIChE Annual Meeting

Session: Molecular Simulation of Adsorption I

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 V. Neimark, Rutgers, The State University of New Jersey

Co-Chair

Gennady Gor, New Jersey Institute of Technology

Presentations

08:30 AM

(303a) Non-Coulombic Structure of Ionic Liquid Confined in Carbon Micropores with HR MC-Aided X-Ray Scattering
Katsumi Kaneko, Ryusuke Futamura, Taku Iiyama, Yuma Takasaki, Mathieu Salanne, Yury Gogotsi, Mark Biggs, Patrice Simon

08:50 AM

(303b) Virtual Synthesis of Ultra Permeable and Selective Microporous Polymer Materials for Gas Separation: A Molecular Simulation Study
Thilanga Liyana-Arachchi, Coray Colina

09:10 AM

(303c) Pressure Tensor of Fluids in Nanopores of Various Geometries: Molecular Simulation Studies By Mechanical Route and Thermodynamics Route
Yun Long, Keith E. Gubbins, Heng Giap Ng

09:30 AM

(303d) A Rigorous Thermodynamic Framework for Isosteric Heat of Adsorption
Yun Tian, Jianzhong Wu

09:50 AM

(303e) Molecular Simulation for Adsorption-Based Separation of Bio-Renewable Chemicals
Robert F. DeJaco, Bahman Elyassi, Joern Siepmann, Michael Tsapatsis

10:10 AM

(303f) Exploring the Link Between the Properties of Flexible, MOF-like Adsorbent Materials and Adsorption Behavior Via Flat-Histogram Monte Carlo
Nathan Mahynski, Daniel Siderius, Vincent K. Shen

10:50 AM

(303h) Molecular Design of Zirconium Metal-Organic Frameworks for CO2 Separation
Kang Zhang, Zhiwei Qiao, Jianwen Jiang