2016 AIChE Annual Meeting

Session: Molecular Simulation of Adsorption II

Papers on molecular simulation.

Chair

Peter Ravikovitch, ExxonMobil Research and Engineering

Co-Chair

Daniel Siderius

Presentations

12:30 PM

(369a) Calculation of the Isosteric Heat of Adsorption Using Quenched Solid Density Functional Theory

Richard T. Cimino, Piotr Kowalczyk, Alexander V. Neimark, Peter Ravikovitch

12:50 PM

(369b) Molecular Insight into Seawater Pervaporation through Zeolitic Imidazolate Framework Membranes

Krishna Mohan Gupta, Zhiwei Qiao, Kang Zhang, Jianwen Jiang

01:10 PM

(369c) Effects of Adsorbent Material Properties on the Selective Separation of Supercritical Multicomponent Fluid Mixtures

Nathan Mahynski, Vincent K. Shen

01:30 PM

(369d) Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT Derived Force Fields

Ambarish R. Kulkarni, David S. Sholl

01:50 PM

(369e) Applicability of Polarizable Force Fields for M-MOF-74

Thijs Vlugt, Li-Chiang Lin, David Dubbeldam, Tim Becker

02:10 PM

(369f) Comparative Study of MOFs and Zeolites for CO2 Capture and Separation at Process Conditions

Lourdes F. Vega, Daniel Bahamon

02:30 PM

(369g) Adsorptive Separation of Ethane and Ethylene Using All-Silica Zeolites

Mansi S. Shah, Michael Tsapatsis, Joern Siepmann

02:50 PM

(369h) Hydrogen Adsorption on Metal Hexaboride Surfaces: An Ab Initio Study

Victor R. Vasquez, Kevin Schmidt