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Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC

Naserifar, Saber and Goddard, William A., III and Liu, Lianchi and Tsotsis, Theodore T. and Sahimi, Muhammad (2013) Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC. Journal of Physical Chemistry C, 117 (7). pp. 3320-3329. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20130401-132022120

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Abstract

In part 1 of this series we developed the reactive force field ReaxFF, choosing the parameters adjusted to fit quantum mechanics description of prototypical reactions. In the present paper we use ReaxFF for reactive dynamics (RD) simulation of thermal decomposition of a silicon-containing polymer, hydridopolycarbosilane (HPCS) over a wide range of temperature. Many properties of the material during its pyrolysis were computed and were found to be in good agreement with the experimental data. We then simulated pyrolysis of the HPCS under conditions that closely mimic the conditions of the fabrication of nanoporous SiC membranes to produce amorphous SiC material. Again, the computed properties of the SiC ceramic were found to be in good agreement with the experimental data. In particular, the ReaxFF RD simulations generate ceramic SiC that contains mostly Si–C bonds with some Si–Si and C–C bonds, consistent with experimental data. This indicates again the accuracy of the parameters of the ReaxFF determined in Part 1.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp307799pDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp307799pPublisherArticle
ORCID:
AuthorORCID
Naserifar, Saber0000-0002-1069-9789
Goddard, William A., III0000-0003-0097-5716
Sahimi, Muhammad0000-0002-8009-542X
Additional Information:© 2013 American Chemical Society. Received: August 6, 2012; Revised: January 23, 2013; Published: January 28, 2013. The support of the Office of Energy Sciences, Chemical Sciences, Geosciences & Biosciences Division of the Department of Energy is gratefully acknowledged. T.T.T. also acknowledges the support of the National Science Foundation.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
NSFUNSPECIFIED
Issue or Number:7
Record Number:CaltechAUTHORS:20130401-132022120
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20130401-132022120
Official Citation:Toward a Process-Based Molecular Model of SiC Membranes. 2. Reactive Dynamics Simulation of the Pyrolysis of Polymer Precursor To Form Amorphous SiC Saber Naserifar, William A. Goddard, III, Lianchi Liu, Theodore T. Tsotsis, and Muhammad Sahimi The Journal of Physical Chemistry C2013117 (7), 3320-3329
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:37703
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:15 Apr 2013 21:15
Last Modified:03 Oct 2019 04:50

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