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.
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| 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. | ||||||||||||||||||||||||||||||
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| 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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