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NGCM-0056: Bridging the gap – multiscale tribological simulation of 2D materials

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  • Full or part time
    Dr T Polcar
  • Application Deadline
    Applications accepted all year round

Project Description

This project bridge the gap in simulation of sliding of 2D transition metal dichalcogenides. We are developing a number of TMD simulations at the atomic scale (DFT, MD) and experimentally assessing sliding properties at the nanoscale by atomic force microscopy. However, there is a fundamental disagreement between these atomistic simulations and nanoscale measurements (separated by 2 orders of magnitude in terms of spatial scale).

This discrepancy calls for a better mechanistic understanding of the nature and operating conditions of the scale bridging mechanisms in self-lubricating solids. PhD candidate will develop a novel “multi-scale informed” continuum mesoscale model to shed light on the frictional behaviour of such 2D materials.

The mesoscale model will be embedded within the non-linear filed theories of physics (continuum mechanics, van der Waals interactions, etc) and implemented into a modular finite element environment with direct input from both experiments (friction force microscopy) and atomistic simulations (DFT and MD). Meta-modelling techniques will be used to extract predictive relationships between input and output parameters of the system.

If you wish to discuss any details of the project informally, please contact Tomas Polcar, nCATS research group, Email:[Email Address Removed] Tel: +44 (0) 2380 59 8615

This project is run through participation in the EPSRC Centre for Doctoral Training in Next Generation Computational Modelling ( For details of our 4 Year PhD programme, please see

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