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

Sungu Hwang, Mario Blanco, William A. Goddard III

2001J. Phys. Chem. B, 105(44), 10746-10752
DOI: 10.1021/jp010567h

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.

Cite this publication
Hwang, S., Blanco, M., & III, W. A. G. (2001). Atomistic Simulations of Corrosion Inhibitors Adsorbed on Calcite Surfaces I. Force field Parameters for Calcite. *J. Phys. Chem. B*, *105*(44), 10746-10752. https://doi.org/10.1021/jp010567h