The MS-Q Force Field for Clay Minerals: Application to Oil Production
Sungu Hwang, Mario Blanco, Ersan Demiralp, Tahir Çağın, William A. Goddard III
2001J. Phys. Chem. B, 105(19), 4122-412726cited
Abstract
A Morse-charge equilibration force field (MS-Q FF), originally developed for the bulk oxides SiO_2 and Al_2O_3, has been used to model kaolinite and pyrophyllite clay minerals and their interactions with representative organic molecules. The MS-Q FF reproduces the structural parameters for these clay minerals and gives accurate enthalpies of immersions in water, organic solvents, and hydrocarbons. To form a basis for improving squeeze corrosion treatment strategies, we calculate the adsorption energy of oleic imidazoline, a corrosion inhibitor oil production chemical.
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Cite this publication
Hwang, S., Blanco, M., Demiralp, E., Çağın, T., & III, W. A. G. (2001). The MS-Q Force Field for Clay Minerals: Application to Oil Production. *J. Phys. Chem. B*, *105*(19), 4122-4127. https://doi.org/10.1021/jp002570r