Computational Modeling of Nanometer-Scale Tribology

Heo, Seong Jun; Sinnott, Susan B.; Brenner, Donald W.; Harrison, Jeffrey S.

doi:10.1007/3-540-28248-3_13

Cited by 15 publications

(20 citation statements)

References 214 publications

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“…Extensive experimental and theoretical investigations of nanoindentation of a wide variety of materials have been performed during last two decades [14,15,16,17,18,19,28,29] and the following results pertaining to our study are worth mentioning. When highly adhesive tip approaches the substrate, jump-to-contact (JC) phenomena takes place [15,19] which is manifested in upward "jumps" of surface atoms to wet the tip. In this case the contact between the tip and the sample is formed before tip's surface reaches the equilibrium position of the substrate surface.…”

Section: Simulation Setupmentioning

confidence: 89%

“…As the first step towards accomplishing these tasks large-scale classical molecular dynamics (MD) simulations described in this work have been performed. Classical MD is a widely used tool for investigation of friction, wear, and related processes at the atomic scale and it provides insights into these phenomena that could not have been obtained in any other way [11,12,13,14,15,16,17,18,19]. In the current work the interactions of a graphite surface with adhesive absolutely rigid nanoasperity of the FFM tip when it is approached to and retracted from the graphitic substrate are studied under conditions of different magnitudes of tip-sample interaction and indentation rates.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics of cleavage and flake formation during the interaction of a graphite surface with a rigid nanoasperity

Хоменко

Prodanov

2010

Carbon

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Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent atomic bonds in graphene layers are described using a Brenner potential and tip-carbon forces are derived from the Lennard-Jones potential. For interlayer interactions a registry-dependent potential with local normals is used. The behavior of the system is investigated under conditions of different magnitudes of tip-sample interaction and indentation rates. Strong forces between the nanoasperity and carbon atoms facilitate the cleavage of the graphite surface. Exfoliation, i. e. total removal of the upper graphitic layer, is observed when a highly adhesive tip is moved relative to the surface at low rates, while high rates cause the formation of a small flake attached to the tip. The results obtained may be valuable for enhancing our understanding of the superlubricity of graphite.

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Section: Simulation Setupmentioning

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics of cleavage and flake formation during the interaction of a graphite surface with a rigid nanoasperity

Хоменко

Prodanov

2010

Carbon

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“…When two walls slide past each other, the work is done on the system. The energy is ultimately converted into heat and should go away from the interface mainly to the substrates [1,11] due to a relatively large contact area. Therefore, while simulating SFA experiments it is not appropriate to connect a small slit with the bulk.…”

Section: Modelmentioning

confidence: 99%

“…A more reasonable choice is the use of periodic boundary conditions in the horizontal plane and the heat flow is provided by coupling the particles to a heat bath. The described approach is used in a number of simulations [11][12][13][14] where a planar, Couette geometry is considered. A similar model is introduced in the present work.…”

Section: Modelmentioning

confidence: 99%

Molecular dynamics simulations of ultrathin water film confined between flat diamond plates

Khomenko¹,

Prodanov²

2008

Condens. Matter Phys.

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Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules. Dynamical and equilibrium characteristics of the system for different values of the external load and shear force are investigated. An increase of the external load causes the transition of the film to a solidlike state. This is manifested in a decrease of the diffusion constant and in the ordering of the liquid molecules into quasidiscrete layers. For two-layer film under high loads, the molecules also become ordered parallel to the surfaces. Time dependencies of the friction force and the changes of its average value with the load are obtained. In general, the behaviour of the studied model is consistent with the experimental results obtained for simple liquids with spherical molecules.

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“…The characteristic length in the streamwise direction can be several orders larger than a characteristic length perpendicular to the flow, such as the pore width or diameter. For example, aligned nanotube membranes for desalination (Holt et al 2006) or carbon-dioxide storage (Mantzalis, Asproulis & Drikakis 2011); nano/micro heat exchangers; lab-on-a-chip; and lubrication/tribology applications (Heo et al 2005). (ii) The flow is dominantly non-continuum.…”

Section: Introductionmentioning

confidence: 99%

A hybrid molecular–continuum method for unsteady compressible multiscale flows

2015

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We present an internal-flow multiscale method ('unsteady-IMM') for compressible, time-varying/unsteady flow problems in nano-confined high-aspect-ratio geometries. The IMM is a hybrid molecular-continuum method that provides accurate flow predictions at macroscopic scales because local microscopic corrections to the continuum-fluid formulation are generated by spatially and temporally distributed molecular simulations. Exploiting separation in both time and length scales enables orders of magnitude computational savings, far greater than seen in other hybrid methods. We apply the unsteady-IMM to a converging-diverging channel flow problem with various time-and length-scale separations. Comparisons are made with a full molecular simulation wherever possible; the level of accuracy of the hybrid solution is excellent in most cases. We demonstrate that the sensitivity of the accuracy of a solution to the macro-micro time-stepping, as well as the computational speed-up over a full molecular simulation, is dependent on the degree of scale separation that exists in a problem. For the largest channel lengths considered in this paper, a speed-up of six orders of magnitude has been obtained, compared with a notional full molecular simulation.

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Computational Modeling of Nanometer-Scale Tribology

Cited by 15 publications

References 214 publications

Molecular dynamics of cleavage and flake formation during the interaction of a graphite surface with a rigid nanoasperity

Molecular dynamics of cleavage and flake formation during the interaction of a graphite surface with a rigid nanoasperity

Molecular dynamics simulations of ultrathin water film confined between flat diamond plates

A hybrid molecular–continuum method for unsteady compressible multiscale flows

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