Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite

Hwang, Sungu and Blanco, Mario and Goddard, William A., III (2001) Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite. Journal of Physical Chemistry B, 105 (44). pp. 10746-10752. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20170404-110735088

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Abstract

We report a new force field for calcite suitable to study scale formation and squeeze treatments for oil field applications. The force field reproduces the cell parameters, density, and the compressibility of the calcite crystal as well as the enthalpy of immersion of various solvents. Surface energetics for the various surfaces of interest are predicted.

Item Type:

Article

Related URLs:

URL	URL Type	Description
http://dx.doi.org/10.1021/jp010567h	DOI	Article
http://pubs.acs.org/doi/abs/10.1021/jp010567h	Publisher	Article

ORCID:

Author	ORCID
Goddard, William A., III	0000-0003-0097-5716

Additional Information:

© 2001 American Chemical Society. Received: February 14, 2001; In Final Form: July 23, 2001. Publication Date (Web): September 27, 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, Seiko-Epson and Asahi Chemical. We thank Dr. Y. Tang for his helpful discussion.

Funders:

Funding Agency	Grant Number
Saudi Aramco	UNSPECIFIED
Chevron Petroleum Technology Co.	UNSPECIFIED
Department of Energy (DOE)	UNSPECIFIED
NSF	CHE 95-12279
BP Chemical	UNSPECIFIED
Army Research Office (ARO)	UNSPECIFIED
Caltech Beckman Institute	UNSPECIFIED
Exxon	UNSPECIFIED
Avery Dennison	UNSPECIFIED
3M Corporation	UNSPECIFIED
Dow Chemical Company	UNSPECIFIED
General Motors	UNSPECIFIED
Kellogg	UNSPECIFIED
Seiko-Epson	UNSPECIFIED
Asahi Chemical	UNSPECIFIED

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Record Number:

CaltechAUTHORS:20170404-110735088

Persistent URL:

https://resolver.caltech.edu/CaltechAUTHORS:20170404-110735088

Official Citation:

Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite Sungu Hwang, Mario Blanco, and William A. Goddard III The Journal of Physical Chemistry B 2001 105 (44), 10746-10752 DOI: 10.1021/jp010567h

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ID Code:

75694

Collection:

CaltechAUTHORS

Deposited By:

Tony Diaz

Deposited On:

04 Apr 2017 18:42

Last Modified:

03 Oct 2019 16:53

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