Atomistic simulations of oleic imidazolines bound to ferric clusters

Journal Article · Thu Jan 02 00:00:00 EST 1997 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp962041g· OSTI ID:502020

Ramachandran, S; Tsai, B L; Blanco, M; Goddard, III, W A ^[1]; Chen, H; Tang, Y ^[2]

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1. California Inst. of Technology, Pasadena, CA (United States)
2. Chevron Petroleum Technology Company, La Habra, CA (United States)

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 Fe{sup 3+}, H{sub 2}O, OH, and OI. These calculations are used to determine the MS force field for molecular dynamics simulations. 17 refs., 5 figs., 6 tabs.

• OSTI ID: 502020
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 101, Issue 1; Other Information: PBD: 2 Jan 1997
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
66 PHYSICS
PIPELINES
CORROSION PROTECTION
CORROSION INHIBITORS
SIMULATION
VALENCE
QUANTUM MECHANICS
IRON
IONS
WATER
MOLECULAR CLUSTERS
OIL FIELDS
ATOMIC MODELS
IMIDAZOLES
NUMERICAL DATA