Nonequilibrium Molecular Dynamics Simulations of Tribological Systems

Ewen, James P.; Fernández, Eduardo Ramos; Smith, Edward R.; Dini, Daniele

doi:10.1007/978-3-030-20377-1_3

Cited by 4 publications

(3 citation statements)

References 147 publications

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“…To address this, reactive empirical models have been developed, and the simulations that use these are referred to as "reactive molecular dynamics simulations". Reactive molecular dynamics simulations are often slower than those that use non-reactive potentials because of the smaller simulation time step and more complex functional forms, but their ability to model chemical bonding/de-bonding has enabled their wide application in recent years for studies aimed at understanding the relevant tribochemical processes that determine friction and wear in sliding contacts [37].…”

Section: Introductionmentioning

confidence: 99%

Tribochemistry: A Review of Reactive Molecular Dynamics Simulations

2020

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Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role in determining friction and wear behavior. One method researchers have used to explore tribochemistry is “reactive” molecular dynamics simulation based on empirical models that capture the formation and breaking of chemical bonds. This review summarizes studies that have been performed using reactive molecular dynamics simulations of chemical reactions in sliding contacts. Topics include shear-driven reactions between and within solid surfaces, between solid surfaces and lubricating fluids, and within lubricating fluids. The review concludes with a perspective on the contributions of reactive molecular dynamics simulations to the current understanding of tribochemistry, as well as opportunities for this approach going forward.

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Section: Introductionmentioning

confidence: 99%

Tribochemistry: A Review of Reactive Molecular Dynamics Simulations

2020

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“…From 1996 to 2022, several studies have investigated the different shear-thinning behaviors of a number of small molecules using the ever-evolving techniques of NEMD simulations. 293,300–305 Dini and collaborators have used NEMD simulations to study nanotribology, 306–312 including, to investigate the mechanochemistry of phosphate esters confined within sliding iron surfaces, 313 and to derive the transient-time correlation function (TTCF) expression for the computation of shear stress and slip velocity. 314 More details regarding the use of NEMD simulations in tribological applications can be found in several articles available in the literature.…”

Section: Molecular Simulations In Tribologymentioning

confidence: 99%

“…314 More details regarding the use of NEMD simulations in tribological applications can be found in several articles available in the literature. 25,310…”

Section: Molecular Simulations In Tribologymentioning

confidence: 99%