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

被引：24

作者：

Hwang, S ^{[1
]}

Blanco, M ^{[1
]}

Demiralp, E ^{[1
]}

Cagin, T ^{[1
]}

Goddard, WA ^{[1
]}

机构：

[1] CALTECH, Div Chem & Chem Engn, Beckman Inst 139 74, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2001年 / 105卷 / 19期

关键词：

D O I：

10.1021/jp002570r

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：4122 / 4127

页数：6

共 32 条

[1]

Blanco M., 1997, MOL ENG, P491

[2] Molecular modeling of clay hydration: A study of hysteresis loops in the swelling curves of sodium montmorillonites [J].

Boek, ES ;

Coveney, PV ;

Skipper, NT .

LANGMUIR, 1995, 11 (12) :4629-4631

[3] Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites: Understanding the role of potassium as a clay swelling inhibitor [J].

Boek, ES ;

Coveney, PV ;

Skipper, NT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (50) :12608-12617

[4]

Cagin T, 1998, MATER RES SOC SYMP P, V492, P287

[5] Modelling of aniline-vermiculite and tetramethylammonium-vermiculite;: Test of force fields [J].

Capková, P ;

Burda, JV ;

Weiss, Z ;

Schenk, H .

JOURNAL OF MOLECULAR MODELING, 1999, 5 (02) :8-16

[6] MODELING THE CLAY WATER INTERFACE [J].

DELVILLE, A .

LANGMUIR, 1991, 7 (03) :547-555

[7] Morse stretch potential charge equilibrium force field for ceramics:: Application to the quartz-stishovite phase transition and to silica glass [J].

Demiralp, E ;

Çagin, T ;

Goddard, WA .

PHYSICAL REVIEW LETTERS, 1999, 82 (08) :1708-1711

[8]

DEMIRALP E, UNPUB

[9] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].

HOOVER, WG .

PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697

[10]

JANG YJ, UNPUB

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