NEMD for Fluids & Interfaces

About the Summer School

Non-Equilibrium Molecular Dynamics (NEMD) is increasingly used to study liquids and interfaces in regimes where continuum descriptions break down, from nanoscale flows and wetting to heat transfer, lubrication, and semiconductor processing. Yet for many researchers, NEMD remains difficult to access: its fundamentals are rarely taught in a unified way, and practical guidance on extracting reliable transport properties is often scattered across the literature.

This summer school is designed to bridge that gap.

We focus on the fundamental ideas, practical techniques, and common pitfalls of using molecular dynamics to study non-equilibrium transport in liquids and at interfaces, with an emphasis on results that can be connected to continuum models and emerging technological applications.

The school is aimed at researchers who:

• already use MD for fluids but want rigorous grounding in NEMD theory, and/or
• are new to NEMD and want to apply it to fluids and interfaces.

Some knowledge of equilibrium statistical mechanics and molecular simulation methods is useful but not essential.

The programme covers:

• Fundamentals: NEMD theory for fluids and interfaces
• Interfacial properties: solid/liquid/vapour systems
• Transport phenomena: slip lengths, heat fluxes, and interfacial thermal transport
• Nanoscale hydrodynamics: when classical theory breaks down and how to extend it
• Machine learning potentials: for fluids and interfaces
• Multiscale modelling: linking molecular results to continuum descriptions
• Applications: current research landscape and industrial use cases
• Hands-on HPC sessions: run LAMMPS simulations on ARCHER2, the UK’s national supercomputer, with dedicated support from EPCC (Edinburgh Parallel Computing Centre) training experts

The emphasis throughout is on physical understanding, reproducible workflows, and transferable skills, rather than black-box simulation.