Atomistic simulations of oleic imidazolines bound to ferric clusters

Sunder Ramachandran; Bao Liang Tsai; Mario Blanco; Huey Chen; Yongchun Tang; William A. Goddard

doi:10.1021/jp962041g

Atomistic simulations of oleic imidazolines bound to ferric clusters

Sunder Ramachandran
, Bao Liang Tsai
, Mario Blanco
, Huey Chen
, Yongchun Tang
, William A. Goddard

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

Abstract

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.

Original language	English
Pages (from-to)	83-89
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	101
Issue number	1
DOIs	https://doi.org/10.1021/jp962041g
Publication status	Published - 2 Jan 1997
Externally published	Yes

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10.1021/jp962041g

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title = "Atomistic simulations of oleic imidazolines bound to ferric clusters",

abstract = "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.",

author = "Sunder Ramachandran and Tsai, \{Bao Liang\} and Mario Blanco and Huey Chen and Yongchun Tang and Goddard, \{William A.\}",

year = "1997",

month = jan,

day = "2",

doi = "10.1021/jp962041g",

language = "English",

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journal = "Journal of Physical Chemistry A",

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T1 - Atomistic simulations of oleic imidazolines bound to ferric clusters

AU - Ramachandran, Sunder

AU - Tsai, Bao Liang

AU - Blanco, Mario

AU - Chen, Huey

AU - Tang, Yongchun

AU - Goddard, William A.

PY - 1997/1/2

Y1 - 1997/1/2

N2 - 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.

AB - 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.

U2 - 10.1021/jp962041g

DO - 10.1021/jp962041g

M3 - Article

AN - SCOPUS:0031546376

SN - 1089-5639

VL - 101

SP - 83

EP - 89

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 1

ER -

Atomistic simulations of oleic imidazolines bound to ferric clusters

Abstract

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