Seminar: “A Multidisciplinary Approach to Modelling in Tribology: from Atoms and Molecules to Engineering Applications,” Prof. Daniele Dini (Department of Mechanical Engineering, Imperial College London), UNAM Conference Room, 3:40PM April 7 (EN)

Dear Colleagues and Students,

You are cordially invited to UNAM Nanocolloquium seminars focusing on advancements in the field of nanoscience and nanotechnology. The seminars bring us the most recent developments in these exciting fields.

The forth talk of this fall term will be presented by Prof. Daniele Dini*

Title: A Multidisciplinary Approach to Modelling in Tribology: from Atoms and Molecules to Engineering Applications
Date: April 07, 2017 (Friday)
Time: 15:40
Place: UNAM Conference Room

Tribological phenomena are governed by events and mechanisms which find their roots at the small scales, even more so in environments where mechanical and chemical effects are intimately coupled. For example, nano-scale thermal and particle emission events control the formation of antiwear additive films and oxidation; surface damage, such us crack initiation and wear, results from the accumulation of strain at dislocations level; corrosion events are triggered and controlled by molecular interactions. The key challenge addressed in this talk is the need for the development of robust methodologies for the integration of the skills and techniques recently developed by our modelling team at different scales (see e.g. [1-13]) to capture physical, chemical and mechanical processes and interactions across the scales via multi-physics modelling strategies – this is schematically depicted in Figure 1. Example of modelling methodologies developed and employed to solve problems at specific length- and time-scales will be presented with particular emphasis given to nano-scale models and processes, before concentrating on coupling strategies to be adopted to shed light on macro-scale tribological events while zooming-in to understand their governing mechanisms. Various applications will be discussed ranging from automotive and aerospace to biomedical engineering.
Keywords: tribology, contact mechanics, lubrication, multi-physics, molecular dynamics, multi-scale modelling, computational methods
[1] Verschueren, J., Gurrutxaga-Lerma, B., Balint, D.S., Dini, D., Sutton, A.P., “The injection of a screw dislocation into a crystal: Atomistics vs. continuum elastodynamics”, Journal of the Mechanics and Physics of Solids (2017) 98, 366-389. [2] Profito, F.J., Vlădescu, S.C., Reddyhoff, T., Dini, D., “Transient Experimental and Modelling Studies of Laser-Textured Micro-Grooved Surfaces with a Focus on Piston-Ring Cylinder Liner Contacts”, Tribology International (2017), in press. [3] Ewen, J.P., Gattinoni, C., Morgan, N., Spikes, H.A., Dini, D., “Nonequilibrium Molecular Dynamics Simulations of Organic Friction Modifiers Adsorbed on Iron Oxide Surfaces”, Langmuir (2016) 32, 4450-4463. [4] Bodnarchuk, M.S., Heyes, D.M., Breakspear, A., Chahine, S., Edwards, S., Dini, D., “Response of Calcium Carbonate Nanoparticles in Hydrophobic Solvent to Pressure, Temperature and Water”, J. Phys. Chem. C (2015), 119(29), pp. 16879–16888. [5] Putignano, C., Carbone, G., Dini, D., “Mechanics of Rough Contacts in Elastic and Viscoelastic Thin Layers”, Int. J. Solids Struct. (2015), doi:10.1016/j.ijsolstr.2015.04.034. [6] Gurrutxaga-Lerma, B., Balint, D.S., Dini, D., Eakins, D.E., Sutton, A.P., “Attenuation of the Dynamic Yield Point of Shocked Aluminum Using Elastodynamic Simulations of Dislocation Dynamics”, Phys. Rev. Letters (2015), 114, 174301. [7] Smith, E.R., Heyes, D.M., Dini, D., Zaki, T.A., “A localized momentum constraint for non-equilibrium molecular dynamics simulations”, J. Chem. Phys. (2015), 142 (7), 074110. [8] Medina, S., ,Dini, D., “A numerical model for the deterministic analysis of adhesive rough contacts down to the nano-scale”, Int. J. Solids Struct. (2014), 51(14), pp. 2620–2632.[9] Gattinoni, C., Maćkowiak, S., Heyes, D.M., Brańka, A.C., Dini, D., “Boundary-controlled barostats for slab geometries in molecular dynamics simulations”, Phys. Rev. E (2014), 90 (4), 043302. [10] Gattinoni, C., Heyes, D.M., Lorenz, C., Dini, D., “Traction and non-equilibrium phase behaviour of confined sheared liquids at high pressure”, Phys. Rev. E, 88, (2013), 052406.
[11] Bertocchi, L., Dini, D., Giacopini, M., Fowell, M.T., Baldini, A., “Fluid film lubrication in the presence of cavitation: a mass-conserving two-dimensional formulation for compressible, piezoviscous and non-newtonian fluids”, Tribol. Int., 67, (2013), pp. 61–71.
[12] Heyes, D.M., Smith, E.R., Dini, D., Spikes, H.A., Zaki, T.A., “Pressure dependence of confined liquid behavior subjected to boundary-driven shear”, J. Chem. Phys. (2012), 136 (13), 134705.
[13] Smith, E.R., Heyes, D.M., Dini, D., Zaki, T.A., “Control-volume representation of molecular dynamics”, Phys. Rev. E (2012), 85(5), 056705.

* Department of Mechanical Engineering, Imperial College London

All interested are cordially invited!