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), 10746-1075241cited
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.
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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