Recent advances of molecular dynamics simulations in nanotribology

[Display omitted] •MD simulation facilitates analysis of nanotribology to the atomic scale.•LAMMPS, AMBER, GROMACS, CHARMM, and GROMOS, are used for molecular analysis.•MD simulation is used to measure the interacting force of the molecules.•The script for nanoindentation provides guidance to the LA...

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Bibliographic Details
Published in:Journal of molecular liquids 2021-08, Vol.335, p.116154, Article 116154
Main Authors: Srivastava, Isha, Kotia, Ankit, Ghosh, Subrata Kumar, Ali, Mohamed Kamal Ahmed
Format: Article
Language:English
Subjects:
LAMMPS
MD simulation
Nanoscale Friction
Nanotribology
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Summary:[Display omitted] •MD simulation facilitates analysis of nanotribology to the atomic scale.•LAMMPS, AMBER, GROMACS, CHARMM, and GROMOS, are used for molecular analysis.•MD simulation is used to measure the interacting force of the molecules.•The script for nanoindentation provides guidance to the LAMMPS software.•MD simulations includes interfacial layer, nanoparticle’s plastic energy etc. To improve the efficiency of a machinery component, it is necessary to enhance the quality of lubricants. Lubricants help to reduce the friction and wear between the two surfaces which are in relative motion. The study of friction and wear covers in the field of tribology. Recently tribological behavior has been studied in micro and nanoscale. Nanotribology deals with the study friction, adhesion, wear and lubrication of metal crystal, analyze dynamics and single asperity contacts during sliding, formation and propagation of voids, fracture and nucleation and motion of dislocations properties at atomic level and also study the interfacial properties between the two surfaces. The expensive nanotribological experimental studies and limited availability of experimental facility, motivates researchers to use simulation approach. Molecular Dynamic (MD) simulation facilitate to analysis at molecular level and nanoscale. Present review paper is elucidating the application of MD simulations in the field of Nanotribology. In addition, this study provides utter knowledge about the LAMMPS commands and also confabulate the capabilities of MD simulation in nanotribology area. This review paper is fully dedicated to all those readers who are fascinated to do research in field of nanotribology using molecular dynamics simulation in nanotribology with LAMMPS.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2021.116154