Advances in nonequilibrium molecular dynamics simulations of lubricants and additives
Abstract 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 d...
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| Format: | Article |
| Language: | English |
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Tsinghua University Press
2018-02-01
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| Series: | Friction |
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| Online Access: | http://link.springer.com/article/10.1007/s40544-018-0207-9 |
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| author | J. P. Ewen D. M. Heyes D. Dini |
| author_facet | J. P. Ewen D. M. Heyes D. Dini |
| author_sort | J. P. Ewen |
| collection | DOAJ |
| description | Abstract 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. |
| format | Article |
| id | doaj-art-488262a6243b4077aec97f43d9d6ebf7 |
| institution | OA Journals |
| issn | 2223-7690 2223-7704 |
| language | English |
| publishDate | 2018-02-01 |
| publisher | Tsinghua University Press |
| record_format | Article |
| series | Friction |
| spelling | doaj-art-488262a6243b4077aec97f43d9d6ebf72025-08-20T01:56:29ZengTsinghua University PressFriction2223-76902223-77042018-02-016434938610.1007/s40544-018-0207-9Advances in nonequilibrium molecular dynamics simulations of lubricants and additivesJ. P. Ewen0D. M. Heyes1D. Dini2Department of Mechanical Engineering, Imperial College LondonDepartment of Mechanical Engineering, Imperial College LondonDepartment of Mechanical Engineering, Imperial College LondonAbstract 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.http://link.springer.com/article/10.1007/s40544-018-0207-9molecular dynamicsnonequilibrium systemsconfined fluidsboundary lubricationelastohydrodynamic lubricationtribology |
| spellingShingle | J. P. Ewen D. M. Heyes D. Dini Advances in nonequilibrium molecular dynamics simulations of lubricants and additives Friction molecular dynamics nonequilibrium systems confined fluids boundary lubrication elastohydrodynamic lubrication tribology |
| title | Advances in nonequilibrium molecular dynamics simulations of lubricants and additives |
| title_full | Advances in nonequilibrium molecular dynamics simulations of lubricants and additives |
| title_fullStr | Advances in nonequilibrium molecular dynamics simulations of lubricants and additives |
| title_full_unstemmed | Advances in nonequilibrium molecular dynamics simulations of lubricants and additives |
| title_short | Advances in nonequilibrium molecular dynamics simulations of lubricants and additives |
| title_sort | advances in nonequilibrium molecular dynamics simulations of lubricants and additives |
| topic | molecular dynamics nonequilibrium systems confined fluids boundary lubrication elastohydrodynamic lubrication tribology |
| url | http://link.springer.com/article/10.1007/s40544-018-0207-9 |
| work_keys_str_mv | AT jpewen advancesinnonequilibriummoleculardynamicssimulationsoflubricantsandadditives AT dmheyes advancesinnonequilibriummoleculardynamicssimulationsoflubricantsandadditives AT ddini advancesinnonequilibriummoleculardynamicssimulationsoflubricantsandadditives |