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

Beckman Institute
Baker Perf. Chemicals Incorporated
Chevron Petroleum Technology Company

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	83-89
Nombre de pages	7
journal	Journal of Physical Chemistry A
Volume	101
Numéro de publication	1
Les DOIs	https://doi.org/10.1021/jp962041g
état	Publié - 2 janv. 1997
Modification externe	Oui

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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",

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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.

UR - https://www.scopus.com/pages/publications/0031546376

U2 - 10.1021/jp962041g

DO - 10.1021/jp962041g

M3 - Article

AN - SCOPUS:0031546376

SN - 1089-5639

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SP - 83

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 1

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Atomistic simulations of oleic imidazolines bound to ferric clusters

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