Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

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

doi:10.1021/jp962041g

Cited by 66 publications

(46 citation statements)

References 11 publications

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“…The function of many lubricant additives depends on chemical reactions, which are generally not considered in classical MD simulations. Despite this, classical MD simulations have given unique insights into the behaviour of a range of lubricant additives including detergents [207,208], dispersants [209,210], viscosity modifiers [91,92,211], anti-wear additives [212][213][214][215], and corrosion inhibitors [216][217][218]. The most widely studied class of lubricant additives with MD are friction modifiers [219], which are a wellsuited application of confined NEMD simulations.…”

Section: Nemd Simulations Of Lubricant Additivesmentioning

confidence: 99%

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

2018

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Nonequilibrium molecular dynamics (NEMD) simulations have provided unique insights into the nanoscale behaviour of lubricants under shear. This review discusses the early history of NEMD and its progression from a tool to corroborate theories of the liquid state, to an instrument that can directly evaluate important fluid properties, towards a potential design tool in tribology. The key methodological advances which have allowed this evolution are also highlighted. This is followed by a summary of bulk and confined NEMD simulations of liquid lubricants and lubricant additives, as they have progressed from simple atomic fluids to ever more complex, realistic molecules. The future outlook of NEMD in tribology, including the inclusion of chemical reactivity for additives, and coupling to continuum methods for large systems, is also briefly discussed.

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Section: Nemd Simulations Of Lubricant Additivesmentioning

confidence: 99%

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

2018

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“…The inhibiting action of these organic molecules is attributed to the p bond interactions with the metallic surface by an adsorption mechanism [9]. In the case of imidazolines, chemical interaction with metal surface is via the two nitrogen atoms and the plane geometry of the heterocyclic ring [10,11]. Studies report that the adsorption of these organic compounds depends mainly on some physico-chemical properties of the molecule, which are related to its functional group, steric effects, and electronic density of donor atoms [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Electrochemistry and XPS study of an imidazoline as corrosion inhibitor of mild steel in an acidic environment

Olivares‐Xometl

Likhanova

Martínez‐Palou

et al. 2009

Materials & Corrosion

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The effect of 2-(2-heptadec-8-enyl-4,5-dihydro-imidazol-1-yl)-ethylamine on the corrosion behavior of mild steel in aqueous hydrochloric acid was investigated using weight loss measurements, polarization scans, electrochemical impedance, and X-ray photoelectron spectroscopy (XPS). The inhibition efficiencies and coverage degrees increased with the concentration of inhibitor but decreased proportionally with temperature. It appears that the steric hindrance of the aliphatic chain on the imidazoline ring adsorption may affect inhibitor efficiency. Polarization curves showed that the oleic imidazoline (OI) acted essentially as a mixed type inhibitor, in which the blocking of active sites occurred. As a result of film formation, impedance spectra revealed a considerable increase in the charge transfer resistance as indicated by the second capacitive loop. XPS depth profile analysis observed the presence of nitrogen and carbon species on the inhibitor film, which were associated to the OI.

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“…La figura 2 muestra un esquema del mecanismo de absorción del IM-NH17 en el dominio anódico. Este mecanismo puede darse como sigue: la molécula de inhibidor se fija en los iones Fe +3 o Fe +2 de la red cristalina del óxido de la superficie metálica por medio de los áto-mos de nitrógeno del anillo de imidazolina sin atar ninguna cadena exterior N3, como ha sido propuesto por (Edwards et al, 1994, Ramachandran et al, 1997. Luego, el átomo N3 comparte su par de electrones con los iones férrico o ferroso de la superficie porosa del óxido.…”

Section: Curvas De Polarizaciónunclassified

“…aminas, imidazolinas, mercaptanos, etc) ocurren vía el fenómeno de adsorción (Hackerman et al, 1984, Zvaya et al, 1994, Ramachandran et al, 1997. Así, diferentes modelos de isotermas de adsorción tales como la isoterma de Frumkin, la isoterma de Langmuir y la isoterma de Temkin han sido propuestos (Zvaya et al, 1994).…”

Section: Mecanismo De Adsorciónunclassified

Efecto de la imidazolina [IM-NH17] en el proceso de corrosión del acero api5l-x52 en salmueras acidificadas

Reynaud-Morales

Casales-Díaz

Chacón-Nava

et al. 2009

IIT

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Efecto de la imidazolina [IM-NH17] en el proceso de corrosión del acero api5l-x52 en salmueras acidificadas Effect of an Imidazoline [IM-NH17] on the Corrosion Process of API5l-X52 Steel Exposed in Acidified BrinesA.G. Reynaud-Morales Resumen Se estudia la eficiencia de inhibición del compuesto Imidazolina Aminoetil Oleica [IM-NH17]) en la corrosión de un acero API5L-X52 en tres soluciones de salmuera acidificada a pH 3 a una temperatura de 50ºC, empleando pruebas de polarización potenciodinámica y mediciones de resistencia de polarización. Bajo las condiciones de prueba, los resultados de curvas de polarización indicaron que el inhibidor se comporta como un inhibidor de tipo mixto. Los resultados de resistencia de polarización lineal mostraron un incremento en los valores de Rp para las soluciones con inhibidor en comparación con el valor registrado para la solución de referencia sin inhibidor. Así, se encontró que la eficiencia del inhibidor aumenta en el rango de 12.5 ppm a 25 ppm. También, de los resultados se deriva que el modelo de isoterma de Langmuir es el mecanismo de adsorción que mejor se ajusta al presente sistema.Descriptores: Acero X-52, imidazolinas, resistencia de polarización, polarización potenciodinámica,isoterma de adsorción. AbstractThe inhibition effect of an aminoethyl oleic imidazoline

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Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

Cited by 66 publications

References 11 publications

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

Electrochemistry and XPS study of an imidazoline as corrosion inhibitor of mild steel in an acidic environment

Efecto de la imidazolina [IM-NH17] en el proceso de corrosión del acero api5l-x52 en salmueras acidificadas

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