화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.105, No.19, 4122-4127, 2001
The MS-Q force field for clay minerals: Application to oil production
A Morse-charge equilibration force field (MS-Q FF), originally developed for the bulk oxides SiO2 and Al2O3, 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.