The MS-Q force field for clay minerals: Application to oil production

Sungu Hwang; Mario Blanco; Ersan Demiralp; Tahir Cagin; William A. Goddard

doi:10.1021/jp002570r

The MS-Q force field for clay minerals: Application to oil production

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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	4122-4127
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	105
Issue number	19
DOIs	https://doi.org/10.1021/jp002570r
Publication status	Published - 17 May 2001
Externally published	Yes

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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.",

author = "Sungu Hwang and Mario Blanco and Ersan Demiralp and Tahir Cagin and Goddard, \{William A.\}",

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AU - Demiralp, Ersan

AU - Cagin, Tahir

AU - Goddard, William A.

PY - 2001/5/17

Y1 - 2001/5/17

N2 - 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.

AB - 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.

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DO - 10.1021/jp002570r

M3 - Article

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

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ER -

The MS-Q force field for clay minerals: Application to oil production

Abstract

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