Schedule
Programme
The summer school runs over two intensive days, covering fundamentals through to cutting-edge applications of NEMD with a focus on fluid dynamics and interfacial phenomena. Topics include viscosity, heat flux, slip lengths, liquid-vapour surface tension, and multiscale modelling approaches for nanoscale fluids.
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 liquids and interfaces, emphasising:
- physical understanding of transport processes
- practical methods for extracting viscosity, heat flux, slip, and surface tension
- common pitfalls and uncertainty in non-equilibrium simulations
- 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) |
|---|---|---|
| 08:15 – 08:45 | Registration & Welcome Coffee | |
| 08:45 – 09:00 | Opening & Introduction to Summer School | Rohit Pillai & Edward Smith |
| 09:00 – 10:30 | Fundamentals of NEMD for Fluids and Interfaces | Peter Daivis |
| 10:30 – 11:00 | Coffee Break | |
| 11:00 – 12:00 | Writing a Basic NEMD Solver | Edward Smith |
| 12:00 – 13:00 | NEMD Techniques: Slip Lengths & Flows Past Surfaces | Samy Merabia |
| 13:00 – 14:30 | Lunch | |
| 14:30 – 16:30 | Hands-on Session on NEMD Techniques on HPCs | EPCC |
| 16:30 – 17:00 | Coffee Break | |
| 17:00 – 18:00 | The Landscape of NEMD Applications | Xinyan Wang & Eleonora Ricci |
| 19:00 | Summer School Dinner |
Day 2: Tuesday, 7 July 2026
| Time | Session | Speaker(s) |
|---|---|---|
| 08:30 – 09:00 | Coffee | |
| 09:00 – 10:00 | NEMD Techniques: Bubbles, Drops & Surface Tension | Duncan Dockar |
| 10:00 – 11:00 | NEMD Techniques: Correlations | Jesper Hansen |
| 11:00 – 11:30 | Coffee Break | |
| 11:30 – 13:00 | Machine Learning Potentials for Fluids | TBC |
| 13:00 – 14:30 | Lunch | |
| 14:30 – 16:30 | Hands-on Session on NEMD Techniques on HPCs | EPCC |
| 16:30 – 17:00 | Coffee Break | |
| 17:00 – 17:30 | Multiscale Modelling: Nano to Continuum | Dmitry Nerukh |
| 17:30 – 18:00 | NEMD in Industry Applications | TEL |
Note: Schedule is preliminary and subject to change.
Venue
All sessions will be held at the King’s Buildings Campus, University of Edinburgh. Detailed venue information and directions will be provided to registered participants.