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Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field

Naserifar, Saber and Tsotsis, Theodore T. and Goddard, William A., III and Sahimi, Muhammad (2015) Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field. Journal of Membrane Science, 473 . pp. 85-93. ISSN 0376-7388. https://resolver.caltech.edu/CaltechAUTHORS:20141219-133925852

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Abstract

The atomistic model of amorphous silicon-carbide membrane that was developed in Parts I and II of this series is utilized in nonequilibrium molecular dynamics (MD) simulations to study transport and separation of equimolar gaseous mixtures H_2/CO_2 and H_2/CH_4 in the membrane at high temperatures. We simulated membranes with up to about 39 nm in thickness, containing up to 170,000 atoms, and up to 100 ns to obtain reliable statistics. The effect of parameters such as the temperature, the applied pressure drop across the system, and the membrane׳s thickness on the separation properties was studied. The trends in the dependence of the separation factor on the membrane׳s thickness are consistent with experiments, namely the separation factor increases with the thickness up to an optimal value, beyond which it remains constant, or may even decrease. The dependence of the computed separation factor on the membrane׳s thickness is used in conjunction with the experimental values of the separation factor to estimate the thickness of actual membranes. The results are in agreement with the experimental data, demonstrating the value of MD simulations with a reactive force field for characterizing the properties of complex amorphous films, and flow and transport therein.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.memsci.2014.09.014DOIArticle
http://www.sciencedirect.com/science/article/pii/S0376738814007078PublisherArticle
ORCID:
AuthorORCID
Naserifar, Saber0000-0002-1069-9789
Goddard, William A., III0000-0003-0097-5716
Sahimi, Muhammad0000-0002-8009-542X
Additional Information:© 2014 Elsevier B.V. Received 15 May 2014; Received in revised form 6 September 2014; Accepted 8 September 2014; Available online 18 September 2014. Work at USC was supported by the Office of Energy Sciences, Chemical Sciences, Geosciences & Biosciences Division of the Department of Energy. Work at Caltech was supported by the Department of Transportation, grant DTFH61-10-C00019.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Department of TransportationDTFH61-10-C00019
Subject Keywords:Process-based silicon-carbide membranes; Dual control volume method; Non-equilibrium molecular dynamics simulation; Separation of gaseous mixture
Record Number:CaltechAUTHORS:20141219-133925852
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20141219-133925852
Official Citation:Saber Naserifar, Theodore T. Tsotsis, William A. Goddard III, Muhammad Sahimi, Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field, Journal of Membrane Science, Volume 473, 1 January 2015, Pages 85-93, ISSN 0376-7388, http://dx.doi.org/10.1016/j.memsci.2014.09.014. (http://www.sciencedirect.com/science/article/pii/S0376738814007078)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:53051
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:19 Dec 2014 21:45
Last Modified:03 Oct 2019 07:46

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