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 ):
Hrishikesh Shinde ( Imperial College London; Brunel University London ):

NEMD Conference 13th and 14th June 2024

We are pleased to announce the next UK Fluid Network Special Interest Group on Non-Equilibrium Molecular Dynamics (NEMD) meeting will be held at Imperial College London on the 13th and 14th of June 2024. This meeting is part funded by the Japanese Society for the Promotion of Science as a joint Japanese-UK conference.

The book of abstracts can be viewed here:

The schedule for the 2 day meeting is as follows

13th June 2024
Name Institute Type Length (min) Title/Subject Start Room Chair
Coffee and reception   Coffee and reception 20 Coffee and reception 10:00 RSM 301D  
    Introduction 10   10:20 RSM 1.31 Edward Smith
Daniele Dini Imperial College London Invited 30 NEMD Simulations as a Powerful Modelling Tool in Tribology 10:30
Antonio Buffo Politecnico di Torino, Italy Contributed 20 Coupling Dissipative Particle Dynamics and Computational Fluid Dynamics for an industrial mixing process 11:00
Dmitry Nerukh Aston University Contributed 20 Hybridising molecular dynamics with hydrodynamics 11:20
    Discussion 20   11:40
Lunch   Lunch 60 Lunch 12:00 RSM 301D  
Fernando Bresme Imperial College London Invited 30 Taming Complex Fluids with thermal fields: a non-equilibrium molecular dynamics journey 13:00 RSM 1.31 Billy Todd
Gota Kikugawa Tohoku University Contributed 20 Molecular-scale picture on heat transfer characteristics of organic interfaces and polymeric materials 13:30
Laurent Joly Institut Lumière Matière / Université Lyon 1 Contributed 20 Molecular views on thermo-osmotic transport 13:50
    Discussion 20   14:10
Break   Break 20 Break 14:30 RSM 301D  
Marcello Sega UCL Invited 30 Structural and transport properties at the liquid/vapor interface of water and simple liquids 14:50 RSM 1.31 Rohit Pillai
Muhammad Rizwanur Rahman Imperial College London Contributed 20 Thin Films: Formation, Frustration and Fragmentation 15:20
Donatas Surblys Tohoku University Contributed 20 Heat Transfer at Solid-Liquid Interfaces and beyond via Molecular Dynamics: Various Insights 15:40
    Discussion 20   16:00
Break   Break 20 Break 16:20 RSM 301D  
Yasutaka Yamaguchi Osaka University Invited 30 Mechanical and Thermodynamic Features of Liquid-Related Interfaces and Wetting by Molecular Dynamics 16:40 RSM 1.31 David Heyes
Takeshi Omori Osaka Metropolitan University Contributed 20 Measuring dynamic contact angles by computational fluid dynamics and molecular dynamics 17:10
Alex Lukyanov University of Reading Contributed 20 Non-locality of the contact line in dynamic wetting phenomena - a MD study. 17:30
Hiroki Kusudo Tohoku University Contributed 20 Heat transport phenomenon during dynamic wetting: insight from molecular dynamics 17:50
    Discussion 20   18:10
    Posters 60   18:30 RSM 301D  
    Dinner 120   19:30 Ognisko   
14th June 2024
Name   Type Length (min) Title/Subject Start Room Chair
Coffee   Coffee 30 Coffee 08:30 RSM 301D  
Shin-ichi Tsuda Kyushu University Invited 30 A Multi-scale study on hydrogen cavitating flow 09:00 RSM 1.31 Yasutaka Yamaguchi
Patrick Sullivan Durham University Contributed 20 Nanoscale Surface Effects on Vapour Bubble Nucleation 09:30
Sritay Mistry Brunel University Contributed 20 Hydrogen nanobubbles in ammonia 09:50
    Discussion 20   10:10
Break   Break 20 Break 10:30 RSM 301D  
Peter Daivis RMIT Invited 30 Stick slip in MD 10:50 RSM 1.31 James Ewen
Takuya Kuwahara Osaka Metropolitan University Contributed 20 In situ synthesis of superlubric interfaces via mechanochemistry: learning molecular mechanisms from computer simulations 11:20
Zhaoran Zhu Imperial College London Contributed 20 Effect of Electric Fields on the Decomposition of Nanoconfined Phosphate Esters 11:40
    Discussion 20   12:00
Lunch   Lunch 60 Lunch 12:20 RSM 301D  
Billy Todd Swinburne University of Technology Invited 30 Interfacial Transport for Tribological Applications: Equilibrium and Nonequilibrium Molecular Dynamics Methods 13:20 RSM 1.31 Daniele Dini
Samy Merabia CNRS and Université Lyon 1 Contributed 20 Thermal transport at solid-liquid interfaces: colloidal metallic nanoparticles and nanostructured gold-water interfaces coated with graphene 13:50
Davide Sarpa University of Southampton Contributed 20 Exploring Lubricant Chemistry: From Molecular Dynamics to Linear- scaling DFT 14:10
    Discussion 20   14:30
Break   Break 20 Break 14:50 RSM 301D  
Kazumichi Kobayashi Hokkaido University Invited 30 Molecular fluid dynamics approach to boundary conditions at vapor-liquid interfaces for the Boltzmann equation 15:10 RSM 1.31 Peter Daivis
Ikuya Kinefuchi The University of Tokyo Contributed 20 Non-Markovian dissipative particle dynamics 15:40
Carlos Corral-Casas Imperial College London Contributed 20 Velocity Slip in Fluids under Molecular Confinement 16:00
    Discussion 20   16:20
Finish Finish Finish Finish Finish 16:40


Shukai Cheng Institute of fluid science, Tohoku university Study on solid-liquid phase change properties of sugar alcohols via molecular dynamics
Matthew Val Meyers University of Manchester Data Driven Models for Accurate Prediction of Nucleate Boiling on Oxidised Surfaces
Hiroki Imai The University of Tokyo Analysis of the non-equilibrium gas flows in the Knudsen layer above porous membranes
Sritay Mistry Brunel University Small nanobubbles through high frequency vibrations
Pengxu Chen The University of Edinburgh Icequakes: Vibrating Supercooled Water at the Nanoscale
Saikat Datta University of Edinburgh Impact of Surface Wettability on Nanopore Evaporation
Hamidreza Hassanloo Brunel University London Nanobubbles Formation and Their Impacts on the Inherent Properties of Graphene-Reinforced Polar and Alcoholic Host Liquids: A Molecular Dynamics Investigation


Any questions please contact the conference organisation committee, which includes:

  • Edward Smith, Brunel University London
  • Jame Ewen, Imperial College London
  • Rohit Pillai, Ediburgh University



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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