CaltechAUTHORS
Published November 8, 2001 | Version public
Journal Article Metadata-only

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

Creators

  • 1. ROR icon California Institute of Technology

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.

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.

Additional details

Identifiers

Eprint ID
75694
Resolver ID
CaltechAUTHORS:20170404-110735088

Funding

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

Dates

Created
2017-04-04
Created from EPrint's datestamp field
Updated
2021-11-15
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