2014 AIChE Annual Meeting

Session: Molecular Simulation of Adsorption II

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

Co-Chair

Siperstein, F. R., University of Manchester

Presentations

12:30 PM

(510a) Crucial Role of Blocking Inaccessible Cages in the Simulation of Gas Adsorption in a Paddle-Wheel Metal-Organic Framework

12:49 PM

(510b) Elasticity of Simple Fluids Confined in Nanopores

01:08 PM

(510c) Modeling and Visualization of Elastic Layer-Structured Metal-Organic Framework-11 Encapsulating CO2: Toward a Better Understanding of Gate Adsorption Behavior

01:27 PM

(510d) Modeling Diffusion of Linear Hydrocarbons in Pure Silica Zeolite LTA Using Transition Path Sampling

01:46 PM

(510e) Computational Screening of Porous Coordination Networks for Adsorption and Membrane-Based Gas Separations

02:05 PM

(510f) Using Computational Modeling to Identify Functionalization Strategies for Selective Contaminant Removal from Ambient Air with Uio-66

02:24 PM

(510g) Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

02:43 PM

(510h) Force Field Development for Gas Adsorption in the M-MOF-74 Series Based on First Principles Calculations