Non-equilibrium Molecular Dynamics
Description
Non-equilibrium molecular dynamics (NEMD) is the study of fundamental fluid flow using molecular simulation - 'non-equilibrium' because the system is driven away from thermodynamic equilibrium by wall motion, temperature and pressure gradients or contains an interface, e.g. a liquid-vapour coexistence.
Members
L = leader; C = co-leader; * = Other key personnel
| [L] | Edward Smith ( Brunel University London ): edward.smith@brunel.ac.uk |
| Duncan Lockerby ( University of Warwick ): | |
| Matthew Borg ( University of Edinburgh ): | |
| [C] | James Ewen ( Imperial College London ): j.ewen@imperial.ac.uk |
| David Heyes ( Imperial College London ): | |
| Philip Camp ( University of Edinburgh ): | |
| Michael Allen ( University of Warwick and University of Bristol ): | |
| Alessio Lavino ( Imperial College London ): | |
| Sergey Karabasov ( Queen Mary University of London ): | |
| Fernando Bresme ( Imperial College London ): | |
| Alex Lukyanov ( University of Reading ): | |
| Josep Bonet Avalos ( Imperial College London; Universitat Rovira i Virgili ): | |
| Silvia Di Lecce ( Imperial College London ): | |
| Ian Ford ( University College London ): | |
| Daniele Dini ( Imperial College London ): | |
| Juan D Olarte-Plata ( Imperial College London ): | |
| Dimitrios Mathas ( University of Southampton ): | |
| Carlos Ayestarán Latorre ( Imperial College London ): | |
| Jagjeevan Bhamra ( Imperial College London ): | |
| Mohamed Abdelbar ( Imperial College London ): | |
| Rohit Pillai ( University of Edinburgh ): | |
| James Sprittles ( University of Warwick ): | |
| Hrishikesh Shinde ( Imperial College London; Brunel University London ): |
Second meeting of the NEMD SIG - 6th Sep 2021 Online
Our second NEMD SIG meeting took place on Monday the 6th September 2021 using Microsoft Teams. We had a range of international speakers from Australian, China, India, Europe and the US. We recorded all talks in three parts https://youtu.be/DgAFUfspntY, https://youtu.be/wVHlGTRlmWg and https://youtu.be/lVzD4G1yowE so attendees can catch up on talks they missed. There are also open to the UK fluids community to learn more about NEMD and how it can be useful to their research.
The book of abstracts is here, the program from the day is below where clicking on the speakers name will take you to their website and clicking on the talk name wil go to the video from the day:
The conference is organised as a collaboration between Matthew Borg (Edinburgh), James Ewen (Imperial) and Edward Smith (Brunel).
Kick-off Meeting
The kick-off meeting was on the 17th January 2020 at Brunel University.
The program and abstract are here and the plan for the day was as follows, with links to talks available by clicking on the talk title:
| Name | Title/Subject | Start | Chair |
| Coffee and welcome | 09:30 | ||
| Ed Smith | Introduction | 10:00 | |
| Discussion | 10:15 | Ed Smith | |
| Ian Ford | Entropy production for non-Markovian stochastic dynamics | 10:30 | James Ewen |
| Dimitrios Mathas | An evaluation of Equilibrium Green-Kubo and Nonequilibrium Molecular Dynamics for viscosity simulations of lubricants at different temperatures and pressures | 11:00 | James Ewen |
| Sritay Mistry | Charge based rejection in Boron Nitride nanotubes | 11:15 | James Ewen |
| Coffe/discussion | 11:30 | Fernando Bresme & Karl Travis | |
| James Ewen | 12:15 | Ed Smith | |
| Mike Allen | Viscosities of Smectic-A Phases | 12:30 | Ed Smith |
| LUNCH + coffee | 13:00 | ||
| Fernando Bresme | Thermal transport across soft and hard interface | 14:00 | Ian Ford |
| Josep Bonet Avalos | Fluctuations in Generalised Dissipative Particle Dynamics | 14:30 | Ian Ford |
| Lev Kantorovitch | Non-equilibrium MD based on Generalised Langevin Equation | 14:45 | Ian Ford |
| Karl Travis | Non-equilibrium Molecular Dynamics: A powerful tool for gaining insight into fluid behavior | 15:00 | Ian Ford |
| Coffe/discussion | 15:30 | Daniele Dini | |
| Hongtao Zhang | Effects of suspending Al nanoparticles on nucleation, microexplosion and combustion of a kerosene droplet: measurement and molecular dynamics simulation | 16:15 | Lev Kantorovitch |
| Carlos Ayestarán Latorre | Surfactants Interactions with Engineering Surfaces: From Density Functional Theory to Molecular Dynamics | 16:30 | Lev Kantorovitch |
From the discussion sessions, we talked about three topics in groups, with the following notes
1. Way forward - how do we get further funding for the next SIG meeting (N.B. we spent £2,000 on this meeting), where do we host the next meeting? What do we want for the focus?
2. Links between fundamental NEMD work and existing funding areas (EPSRC, ERC, Leverhulme, Royal Society)? Routes to new funds (e.g. setting up a NEMD CDT or creating an MD UKRI theme)
3. Links to industrial problems. How do we demonstrate value for industry? What can we do next with the SIG to encourage this?
You need to register as a member of the UK fluids network (https://fluids.ac.uk/register) in order to be added as member of this SIG.