A Morse-charge equilibration force field (MS-Q FF), originally developed for the bulk oxides SiO 2 and Al 2 O 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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Blanco et al. (2001) studied this question.
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