Schedule
Programme
The summer school runs over two intensive days, covering fundamentals through to cutting-edge applications of NEMD for fluids and interfaces. Topics include slip lengths, heat fluxes, interfacial thermal transport, liquid-vapour interfaces, nanoscale hydrodynamics, machine learning potentials, and multiscale modelling, with hands-on sessions on ARCHER2.
Many molecular simulation schools focus either on broad introductions to molecular dynamics or on specific techniques such as machine-learning potentials.
This school takes a different approach. We focus on non-equilibrium molecular dynamics for fluids and interfaces, emphasising:
- physical understanding of transport processes
- practical methods for extracting slip lengths, heat fluxes, and interfacial properties
- nanoscale hydrodynamics and extensions to classical theory
- hands-on experience with LAMMPS on ARCHER2
- connecting molecular-scale results to continuum and engineering models
The aim is not to cover all of molecular simulation, but to provide a coherent and accessible foundation for researchers who want to use MD to study transport and interfacial phenomena with confidence.
Day 1: Monday, 6 July 2026
| Time | Session | Speaker(s) |
|---|---|---|
| 08:00 – 08:30 | Registration & Welcome Coffee | |
| 08:30 – 08:45 | Opening & Introduction to Summer School | Rohit Pillai |
| 08:45 – 09:45 | Fundamentals of NEMD for Fluids and Interfaces | Peter Daivis |
| 09:45 – 10:15 | Coffee Break | |
| 10:15 – 11:15 | Interfacial Properties of Solid-Liquid Systems | Nicodemo Di Pasquale |
| 11:15 – 12:15 | Slip Lengths & Flows Past Surfaces | Samy Merabia |
| 12:15 – 13:15 | Heat Fluxes & Interfacial Thermal Transport | Donatas Surblys |
| 13:15 – 14:30 | Lunch | |
| 14:30 – 16:30 | Hands-on: Applying NEMD Techniques on ARCHER2 | EPCC |
| 16:30 – 17:00 | Coffee Break | |
| 17:00 – 18:00 | The Landscape of MD Applications | Xinyan Wang |
Day 2: Tuesday, 7 July 2026
| Time | Session | Speaker(s) |
|---|---|---|
| 08:30 – 09:00 | Coffee | |
| 09:00 – 10:00 | Liquid/Vapour Interfaces | Duncan Dockar |
| 10:00 – 11:00 | Nanoscale hydrodynamics | Jesper Hansen |
| 11:00 – 11:30 | Coffee Break | |
| 11:30 – 13:00 | Machine Learning Potentials for Fluids & Interfaces | Edward Smith |
| 13:00 – 14:30 | Lunch | |
| 14:30 – 16:30 | Hands-on: Applying NEMD Techniques on ARCHER2 | EPCC |
| 16:30 – 17:00 | Coffee Break | |
| 17:00 – 17:30 | Multiscale Modelling: Nano to Continuum | Dmitry Nerukh |
| 17:30 – 18:00 | NEMD in Industrial Applications | TEL |
Note: Schedule is preliminary and subject to change. Each day follows a morning theory, afternoon practice format: concepts introduced in morning lectures are applied during hands-on sessions on ARCHER2, the UK’s national supercomputer, with support from EPCC training staff.
Venue
All sessions will be held at the King’s Buildings Campus, The University of Edinburgh. Detailed venue information and directions will be provided to registered participants.