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

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

Hwang, Sungu1 ORCID icon
Blanco, Mario1
Goddard, William A., III1 ORCID icon
  • 1. ROR icon California Institute of Technology
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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.

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.

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August 19, 2023
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April 25, 2025