Mass transport of O2 and N2 in nanoporous carbon (C168 schwarzite) using a quantum mechanical force field and molecular dynamics simulations

Langmuir : the ACS Journal of Surfaces and Colloids
Gaurav Arora, Stanley I Sandler

Abstract

A hierarchical approach is used to calculate the single-component fluxes of N2 and O2 in nanoporous carbon molecular sieves (represented by C168 schwarzite) over a wide range of pressures and pressure drops. The self- and corrected diffusivities are calculated using equilibrium molecular dynamics simulations with force fields for the gas-carbon interactions obtained from quantum mechanical calculations. These results are combined with previously reported adsorption isotherms of N2 and O2 in C168 to obtain transport diffusivities and, by use of the Fick's equation of mass transport, to obtain single-component fluxes across the membrane. The diffusion coefficients and fluxes are also calculated using an empirical potential, which has been obtained by fitting low coverage adsorption data of N2 and O2 on a planar graphite sheet. By analyzing the diffusivities calculated with the ab initio potential in the limit of infinite dilution over the temperature range from 80 to 450 K, it is observed that the N2/O2 separation is energetically driven and a high selectivity of O2 over N2 can be obtained at low temperatures. However, with the empirical potential both the energetic and entropic contributions to selectivity were found to be close...Continue Reading

References

Jan 27, 1992·Physical Review Letters·D Vanderbilt, J Tersoff
Sep 18, 1999·Science·M B Shiflett, H C Foley
Oct 26, 2002·Physical Review Letters·Anastasios I SkoulidasDavid S Sholl
Jul 14, 2004·Langmuir : the ACS Journal of Surfaces and Colloids·Gaurav AroraStanley I Sandler
Aug 13, 2005·The Journal of Chemical Physics·Gaurav Arora, Stanley I Sandler
Mar 4, 2006·The Journal of Chemical Physics·Gaurav Arora, Stanley I Sandler
Jul 21, 2006·The Journal of Physical Chemistry. B·R Krishna, J M van Baten
Jul 21, 2006·The Journal of Physical Chemistry. B·David A Newsome, David S Sholl

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Citations

Feb 3, 2016·Scientific Reports·Ryo KitaharaFrans A A Mulder
Mar 17, 2016·The Journal of Physical Chemistry. B·Natalia KuritzAmir Natan
Mar 22, 2016·Scientific Reports·Zhi-Cheng XuWei-Rong Zhong
Dec 23, 2017·Protein Science : a Publication of the Protein Society·Ryo KitaharaFrans A A Mulder
Apr 16, 2009·The Journal of Physical Chemistry. B·Ling Liu, Xi Chen
Sep 26, 2020·ACS Applied Materials & Interfaces·Yaset Miguel AcevedoPaulette Clancy
Feb 3, 2007·Nano Letters·Gaurav Arora, Stanley I Sandler

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