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 ):

NEMD Meeting in Japan 11-13 June, 2025

We are please to announce the next NEMD event will take place in Osaka Japan on the 11th to 13th of June 2025

Please see the official conference website for all details:

https://sites.google.com/view/nemd2025-japan/home

NEMD Conference 13th and 14th June 2024

Photo from the Conference

The UK Fluid Network Special Interest Group on Non-Equilibrium Molecular Dynamics (NEMD) was held at Imperial College London on the 13th and 14th of June 2024. This meeting was 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:

fluids.ac.uk/files/sig/NEMD_SIG3_BookofAbstracts.1718201870.pdf

The schedule for the 2 day meeting was 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

Posters
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 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:

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 (https://fluids.ac.uk/register) in order to be added as member of this SIG.