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The MS-Q Force Field for Clay Minerals: Application to Oil Production

Hwang, Sungu and Blanco, Mario and Demiralp, Ersan and Çağin, Tahir and Goddard, William A., III (2001) The MS-Q Force Field for Clay Minerals: Application to Oil Production. Journal of Physical Chemistry B, 105 (19). pp. 4122-4127. ISSN 1520-6106. http://resolver.caltech.edu/CaltechAUTHORS:20170419-104855153

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Abstract

A Morse-charge equilibration force field (MS-Q FF), originally developed for the bulk oxides SiO_2 and Al_2O_3, has been used to model kaolinite and pyrophyllite clay minerals and their interactions with representative organic molecules. The MS-Q FF reproduces the structural parameters for these clay minerals and gives accurate enthalpies of immersions in water, organic solvents, and hydrocarbons. To form a basis for improving squeeze corrosion treatment strategies, we calculate the adsorption energy of oleic imidazoline, a corrosion inhibitor oil production chemical.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp002570rDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp002570rPublisherArticle
ORCID:
AuthorORCID
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2001 American Chemical Society. Received: July 19, 2000; In Final Form: December 18, 2000. Publication Date (Web): April 17, 2001. This research was initially funded by Saudi Aramco, continued under funding by Chevron Petroleum Technology Co., and completed under funding by the National Petroleum Office (NPTO) of the Department of Energy. Additional support for the facilities of the MSC was also provided by grants from DOE-ASCI, NSF (CHE 95-12279), BP Chemical, ARO-MURI, ARO-DURIP, the Beckman Institute, Exxon, Avery Dennison, 3M, Dow, General Motors, Kellogg, and Asahi Chemical.
Funders:
Funding AgencyGrant Number
Saudi AramcoUNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
NSFCHE 95-12279
BP ChemicalUNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
ExxonUNSPECIFIED
Avery DennisonUNSPECIFIED
3MUNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
General MotorsUNSPECIFIED
KelloggUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Record Number:CaltechAUTHORS:20170419-104855153
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20170419-104855153
Official Citation:The MS-Q Force Field for Clay Minerals:  Application to Oil Production Sungu Hwang, Mario Blanco, Ersan Demiralp, Tahir Cagin, and William A. Goddard, III The Journal of Physical Chemistry B 2001 105 (19), 4122-4127 DOI: 10.1021/jp002570r
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76679
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:19 Apr 2017 17:57
Last Modified:03 Jan 2018 19:08

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