Atomistic simulations of oleic imidazolines bound to ferric clusters

被引：56

作者：

Ramachandran, S

Tsai, BL

Blanco, M

Chen, H

Tang, YC

Goddard, WA

机构：

[1] CALTECH,MAT & PROC SIMULAT CTR,BECKMAN INST 13974,DIV CHEM & CHEM ENGN,PASADENA,CA 91125

[2] STAND OIL CALIF,CHEVRON OIL FIELD RES CO,LA HABRA,CA 90631

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 01期

关键词：

D O I：

10.1021/jp962041g

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：

The oleic imidazoline (OI) class of molecules is used extensively for corrosion inhibitor oil field pipeline applications. However, there is no model for understanding how they work. As a first step in elucidating this mechanism we carried out quantum mechanical calculations on clusters involving Fe3+, H2O, OH, and OI. These calculations are used to determine the MS force field for molecular dynamics simulations.

引用

页码：83 / 89

页数：7

共 17 条

[1]

BLAKE RL, 1966, AM MINERAL, V51, P911

[2] MECHANISTIC STUDIES OF THE CORROSION-INHIBITOR OLEIC IMIDAZOLINE [J].