The MS-Q Force Field for Clay Minerals: Application to Oil Production Academic Article

abstract

• 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 calculated the adsorption energy of oleic imidazoline, a corrosion inhibitor oil production chemical.

authors

• Cagin, Tahir

published proceedings

• The Journal of Physical Chemistry B

author list (cited authors)

• Hwang, S., Blanco, M., Demiralp, E., Cagin, T., & Goddard, W. A.

citation count

• 26

complete list of authors

• Hwang, Sungu||Blanco, Mario||Demiralp, Ersan||Cagin, Tahir||Goddard, William A

publication date

• May 2001

publisher

• American Chemical Society (ACS)  Publisher

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry

Digital Object Identifier (DOI)

• 10.1021/jp002570r

start page

• 4122

end page

• 4127

volume

• 105

issue

• 19

URL

• http%3A%2F%2Fdx.doi.org%2F10.1021%2Fjp002570r