Non-equilibrium Molecular Dynamics


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.


L = leader; C = co-leader; * = Other key personnel

[L]  Edward Smith ( Brunel University London ):
Duncan Lockerby ( University of Warwick ):
Matthew Borg ( University of Edinburgh ):
[C]  James Ewen ( Imperial College London ):
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 ):

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, and 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:

Name Title/Subject Start (BST) Chair
Welcome 08:00  
Ed Smith Introduction 08:20
Peter Daivis Energy and temperature in NEMD simulations 08:30 Matthew Borg
Billy Todd Pumping of nano-confined water with rotating electric fields  09:00
 Jun Zhang Molecular Dynamics and Multiscale simulation of Droplet Wetting and Evaporation 09:30
Discussion 10:00
Karl Travis New Dolls tensor-based algorithm for studying liquid fragmentation and the tensile test for solids. 10:30
Patrick Ilg Surface rheology of polymers at the liquid-vapour interface 10:45
Suman Chakraborty Evaporation of Saline Aqueous Nano-Droplets: The Coffee-Ring Effect and Beyond 11:00
Paola Carbone Thermodynamic properties of the graphene/electrolyte interface 11:30
Lunch 12:00  
Philip Camp Using non-equilibrium molecular-dynamics simulations to study problems in industry 13:00 James Ewen
Alessio Lavino Surface topography effects on pool boiling via non-equilibrium molecular dynamics simulations 13:30
Ozgur Yazaydin Concentration Gradient Driven Molecular Dynamics to Model Gas and Liquid Phase Separations in Membranes 13:45
Jesper Hansen On nanoscale polarization 14:00
Discussion 14:30
Kaihang Shi  ​Can we define a unique microscopic pressure in inhomogeneous fluids? 15:00 Ed Smith
Jagjeevan Bhamra Interfacial Bonding Controls Friction in Diamond-Rock Contacts 15:30
Dimitrios Mathas Evaluation of methods for viscosity simulations of lubricants at different temperatures and pressures: a case study on PAO-2 15:45
James Sprittles  Noisy Interfacial Nanoflows 16:00
Lorenzo Botto Graphene nanohydrodynamics: non-equilibrium MD simulation of graphene nanoplatelets suspended in sheared liquids 16:30
Sergey Karabasov A thermostat-consistent fully coupled molecular dynamics – generalised fluctuating hydrodynamics model for non-equilibrium flows 17:00
Discussion 17:15
Snook Prize An overview of the 2021 $1000 Snook prize offered by Bill and Carol Hoover 17:40
Close 18:00  

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

NEMD in Tribology - Methods and Applications

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 ( in order to be added as member of this SIG.

Examples of Fluid Flow Using Non-Equilibrium Molecular Dynamics (NEMD)

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