ATOMISTIC SIMULATIONS OF OLEIC IMIDAZOLINES BOUND TO FERRIC CLUSTERS

Authors
RAMACHANDRAN S TSAI BL BLANCO M CHEN H TANG YC GODDARD WA
Citation
S. Ramachandran et al., ATOMISTIC SIMULATIONS OF OLEIC IMIDAZOLINES BOUND TO FERRIC CLUSTERS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(1), 1997, pp. 83-89
Citations number
17
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
1
Year of publication
1997
Pages
83 - 89
Database
ISI
SICI code
1089-5639(1997)101:1<83:ASOOIB>2.0.ZU;2-L
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 elucidat ing this mechanism we carried out quantum mechanical calculations on c lusters involving Fe3+, H2O, OH, and OI. These calculations are used t o determine the MS force field for molecular dynamics simulations.