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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:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp010567hDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp010567hPublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
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 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
3M CorporationUNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
General MotorsUNSPECIFIED
KelloggUNSPECIFIED
Seiko-EpsonUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Issue or Number:44
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
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
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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