Publications

1. Muhammad Rizwanur Rahman, James P Ewen, Li Shen, David M Heyes, Daniele Dini, and Edward Smith. Nanoscale surfactant transport: bridging molecular and continuum models. Journal of Fluid Mechanics, 1009:A18, 2025.
(https://arxiv.org/abs/2408.08327) (JFM website)
2. Gabriele Gennari, Edward R Smith, Gavin J Pringle, and Mirco Magnini. Coupled atomistic–continuum simulations of nucleate boiling. International Journal of Thermal Sciences, 200:108954, 2024.
3. Gabriele Gennari, Edward R Smith, Gavin J Pringle, and Mirco Magnini. A hybrid atomistic-continuum framework for multiscale simulations of boiling. In Journal of Physics: Conference Series, volume 2766, page 012151. IOP Publishing, 2024.
4. Luca Maffioli, James P. Ewen, Edward R. Smith, Sleeba Varghese, Peter J. Daivis, Daniele Dini, and B.D. Todd. TTCF4lammps: A toolkit for simulation of the non-equilibrium behaviour of molecular fluids at experimentally accessible shear rates. Computer Physics Communications, 300:109205, 2024. (doi:https://doi.org/10.1016/j.cpc.2024.109205)
5. Rei Ogawa, Hiroki Kusudo, Takeshi Omori, Edward R Smith, Laurent Joly, Samy Merabia, and Yasutaka Yamaguchi. Mechanical and thermodynamic routes to the liquid–liquid interfacial tension and mixing free energy by molecular dynamics. The Journal of Chemical Physics, 161(22), 2024.
6. Muhammad Rizwanur Rahman, Li Shen, James P Ewen, David M Heyes, Daniele Dini, and Edward R Smith. Life and death of a thin liquid film. Communications Physics, 7(1):242, 2024. (Nature)
7. Minori Shintaku, Haruki Oga, Hiroki Kusudo, Edward R Smith, Takeshi Omori, and Yasutaka Yamaguchi. Measuring line tension: Thermodynamic integration during detachment of a molecular dynamics droplet. The Journal of Chemical Physics, 160(22), 2024.
8. Edward R Smith and Panagiotis E Theodorakis. Multiscale simulation of fluids: coupling molecular and continuum. Physical Chemistry Chemical Physics, 26(2):724–744, 2024.
9. Muhammad Rizwanur Rahman, Li Shen, James P. Ewen, Benjamin Collard, D. M. Heyes, Daniele Dini, and E. R. Smith. Non-equilibrium molecular simulations of thin film rupture. The Journal of Chemical Physics, (#JCP23-CM-00877R), 2023. (doi:10.48550/arXiv.2211.10358)
10. Kaihang Shi, Edward R. Smith, Erik E. Santiso, and Keith E. Gubbins. A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges. The Journal of Chemical Physics, 158(4):040901, 2023. (doi:10.1063/5.0132487)
11. Luca Maffioli, Edward R. Smith, James P. Ewen, Peter J. Daivis, Daniele Dini, and B. D. Todd. Slip and stress from low strain-rate nonequilibrium molecular dynamics: The transient-time correlation function technique, 2022.
(arxiv.org/abs/2202.07947)
12. Muhammad Rizwanur Rahman, Li Shen, James P. Ewen, Daniele Dini, and E. R. Smith. The intrinsic fragility of the liquid-vapour interface: A stress network perspective, 2022.
(arxiv.org/abs/2201.09944)
13. William Graham Hoover, Carol Griswold Hoover and Edward Ronald Smith. Nonequilibrium Time Reversibility with Maps and Walks Entropy , 24(1), 78, 2022; (https://doi.org/10.3390/e24010078)
14. E. R. Smith. The importance of reference frame for pressure at the liquid–vapour interface. Molecular Simulation, 48:1, 57-72, 2022. (doi:10.1080/08927022.2021.1953697)
15. Alessio D. Lavino, Edward Smith, Mirco Magnini, and Omar K. Matar. Surface topography effects on pool boiling via non-equilibrium molecular dynamics simulations. Langmuir, 37(18):5731–5744, 2021. PMID: 33913329. (doi:10.1021/acs.langmuir.1c00779)
16. Jun (文俊 ) Wen, Daniele Dini, Haibao (胡海豹 ) Hu, and E. R. Smith. Molecular droplets vs bubbles: Effect of curvature on surface tension and tolman length. Physics of Fluids, 33(7):072012, 2021. (doi:10.1063/5.0057401)
17. Hanqiao Che, Catherine O'Sullivan, Adnan Sufian, and E. R. Smith. A novel cfd-dem coarse-graining method based on the voronoi tessellation. Powder Technology, 384:479–493, 2021. (doi:https://doi.org/10.1016/j.powtec.2021.02.025)
18. D. M. Heyes, D. Dini, and E. R. Smith. Viscuit and the fluctuation theorem investigation of shear viscosity by molecular dynamics simulations: The information and the noise. The Journal of Chemical Physics, 154(7):074503, 2021. (doi:10.1063/5.0040106)
19. M. Kalderon, E. Smith, and C. O’Sullivan. Comparative analysis of porosity coarse-graining techniques for discrete element simulations of dense particulate systems. Computational Particle Mechanics, 2196-4386, 2021. (doi:10.1007/s40571-021-00402-4)
20. D. M. Heyes, D. Dini, and E. R. Smith. Single trajectory transport coefficients and the energy landscape by molecular dynamics simulations. The Journal of Chemical Physics, 152(19):194504, 2020. (doi:10.1063/5.0005600)
21. D. M. Heyes, D. Dini, and E. R. Smith. Statistical analysis and molecular dynamics simulations of the thermal conductivity of lennard–jones solids including their pressure and temperature dependencies. physica status solidi (b), 257(10):2000344, 2020. (doi:https://doi.org/10.1002/pssb.202000344)
22. E. R. Smith and C. Braga. Hydrodynamics across a fluctuating interface. The Journal of Chemical Physics, 153(13):134705, 2020. (doi:10.1063/5.0022530)
23. E. R. Smith, E. Ramos-Fernandez, D. Trevelyan, C. O'Sullivan, D. M. Heyes and D. Dini CPL library - A computational framework for coupled molecular dynamics and computational fluid dynamics simulation (Software website cpl-library.org software DOI doi:10.5281/zenodo.56208) (2020) Journal Computational Physics Communications 250, 107068 , 2019. (REF summary)
24. Ewen J.P., Fernández E.R., Smith E.R., and Dini D. Nonequilibrium molecular dynamics simulations of tribological systems. Paggi M., Hills D. (eds) Modeling and Simulation of Tribological Problems in Technology. CISM International Centre for Mechanical Sciences (Courses and Lectures), 593(Springer), 2020. (doi:10.1007/978-3-030-20377-1_3)
25. D. M. Heyes, E. R. Smith, and D. Dini. Shear stress relaxation and diffusion in simple liquids by molecular dynamics simulations: Analytic expressions and paths to viscosity. The Journal of Chemical Physics, 150(17):174504, 2019. (doi:10.1063/1.5095501)
26. E. R. Smith, Peter Daivis and Billy Todd. Measuring Heat Flux Beyond Fourier's law J. Chem. Phys, 150, 064103 2019 (doi.org/10.1063/1.5079993)
27. Panagiotis E. Theodorakis, E. R. Smith, Richard V. Craster, Erich A. Müller, and Omar K. Matar. Molecular dynamics simulation of the superspreading of surfactant-laden droplets. a review. Fluids, 4(4), 2019. (doi:10.3390/fluids4040176)
28. Panagiotis E. Theodorakis, E. R. Smith, and Erich A. Müller. Spreading of aqueous droplets with common and superspreading surfactants. a molecular dynamics study. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 581:123810, 2019. (doi:https://doi.org/10.1016/j.colsurfa.2019.123810)
29. Carlos Braga, E. R. Smith, Andreas Nold, David N Sibley, and Serafim Kalliadasis. The pressure tensor across a liquid-vapour interface. J. Chem. Phys 149, 044705, 2018. (doi/10.1063/1.5020991) (REF summary)
30. D. M. Heyes, D. Dini, and E. R. Smith. Incremental viscosity by non-equilibrium molecular dynamics and the eyring model. The Journal of Chemical Physics, 148(19):194506, 2018. (doi:10.1063/1.5027681)
31. E. R. Smith, Theodorakis P. E., Richard C. V., and Matar O. K. Moving contact lines: Linking molecular dynamics and continuum-scale modeling. Langmuir, 2018. (doi:10.1021/acs.langmuir.8b00466)
32. Heyes D. M., Dini D., Smith E. R., and Branka A. C. Nanowire stretching by non-equilibrium molecular dynamics. physica status solidi (b), 254(12):1600861, 2017. (doi:10.1002/pssb.201600861)
33. E. R. Smith, D. M. Heyes, and D. Dini. Towards the Irving-Kirkwood Limit of the Mechanical Stress Tensor. The Journal of Chemical Physics, 146:224109, 2017. (doi:10.1063/1.4984834)
34. D. M. Heyes, D. Dini, and E. R. Smith. Equilibrium fluctuations of liquid state static properties in a subvolume by molecular dynamics. The Journal of Chemical Physics, 145(10):104504, 2016. (doi:10.1063/1.4962165)
35. E. R. Smith, E. A. Müller, R. V. Craster, and O. K. Matar. A langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics. Soft Matter, 12(48), 2016. (doi:10.1039/C6SM01980C) (REF summary)
36. E. R. Smith. Cpl library. 2015. (doi:10.5281/zenodo.56208)
37. E. R. Smith. A molecular dynamics simulation of the turbulent couette minimal flow unit. Physics of Fluids, 27(11):5105, 2015. (doi:10.1063/1.4935213) (REF summary)
38. ER Smith, DM Heyes, D Dini, and TA Zaki. A localized momentum constraint for non-equilibrium molecular dynamics simulations . The Journal of chemical physics, 142(7):074110, 2015. (doi:10.1063/1.4907880) (REF summary)
39. DM Heyes, ER Smith, D Dini, and TA Zaki. The method of planes pressure tensor for a spherical subvolume. The Journal of Chemical Physics, 140(5):054506, 2014. (doi:10.1063/1.4862915)
40. E. R. Smith. On the coupling of molecular dynamics to continuum computational fluid dynamics. PhD thesis, Imperial College London, 2014.
41. DM Heyes, ER Smith, D Dini, HA Spikes, and TA Zaki. Pressure dependence of confined liquid behavior subjected to boundary-driven shear. The Journal of Chemical Physics, 136(13):134705–134705, 2012. (doi:10.1063/1.3698601)
42. ER Smith, DM Heyes, D Dini, and TA Zaki. Control-volume representation of molecular dynamics. Physical Review E, 85(5):056705, 2012. (doi:10.1103/PhysRevE.85.056705)
43. DM Heyes, ER Smith, D Dini, and TA Zaki. The equivalence between volume averaging and method of planes definitions of the pressure tensor at a plane. The Journal of chemical physics, 135(2):024512, 2011. (doi:10.1063/1.3605692)

Organised Workshops

• Session at the ICMFHT22 or 7th World Congress on Momentum, Heat, and Mass Transfer (MHMT'22) (2022) (Website)
• Second Workshop on Special Interest Group on Non-Equilibrium Molecular Dynamics (2021) (Website)(Video 1) (Video 2) (Video 3).
• Workshop on Special Interest Group on Non-Equilibrium Molecular Dynamics (2020) (Website)(Abstracts).
• Workshop on Continuous Integration on High Performance Computing (2017) (website).

Invited Lectures

• Tracking the Liquid-Vapour interface at the Molecular Scale, York_Lassonde, Canada (slides)
• Exploring the Liquid-Vapour Interface with Molecular Fluid Dynamics, Warwick University (slides).
• Plenary Lecture - Molecular Structure at an Interface, MMM Hub Conference, Online (slides), (video).
• Plenary Lecture - Molecular Dynamics Modelling of Bubble Nucleation on Surfaces, Surface Wettability Effects on Phase Change Phenomena, Brighton University (2020) (slides) (video).
• Multiscale Fluid Dynamics with Molecules, University of East Anglia (2020) (slides).
• A Molecular Simulation of the Turbulent Minimal Channel Flow, Southampton University (2019) (slides).
• A Tutorial of Boiling Simulation using Coupled Molecular Dynamics and Computational Fluid Dynamics, Royal Society-DFID Africa Capacity Building Initiative, Imperial College London (2019) (MD part)(CFD part)(Hands On).
• Coupling Molecular Dynamics to the Continuum for Fluid Dynamics Simulation, Unimore, Modena (2019) (slides).
• Heatflux Beyond Fourier's Law, Swinburne University, (2019) (slides).
• Molecular Fluid Dynamics, University of Melbourne (2019) (slides).
• A Control Volume Study of Pressure Tensor Across a Liquid-Vapour Interface, CECAM Austria, (2017) (slides).
• Coupling Molecular Dynamics to Continuum Models for Fluid Mechanics, Aston University (2017) (slides).
• Direct Coupling of Computational Fluid Dynamics and Molecular Dynamics: Conservation, Computation and Timesteps First meeting of Multiscale and molecular flows special interest group, (2017) (slides).
• Towards an exact coupling of Continuum Fluid Dynamics and Molecular Dynamics Edinburgh University, (2016) (slides).
• Molecular Simulation of Turbulent Couette Flow Swinburne University, Australia (2014) (slides).
• The Control Volume for Molecular Dynamics RMIT University, Australia (2014) (slides).
• Linking the Continuous and the Discrete Cavendish Laboratory, Cambridge UK (2013) (slides).
• Continuum to Molecular Coupling for Fluid Mechanics ZCAM workshop, Spain (2011).

Conference Presentations

• Multiscale and molecular flows special interest group (2019) Lake District, UK (slides).
• Droplets (2019) Durham University, UK (slides).
• UKHTC (2019) Nottingham University, UK (slides).
• APS Division of Fluid Dynamics (2017) Denver, USA (slides).
• Software Sustainability Collaborations Workshop (2017) Leeds, UK (lecture).
• APS Division of Fluid Dynamics (2016) Oregon, USA (Bubbles slides) (Turbulence slides) (Contact Line slides).
• APS Division of Fluid Dynamics (2015) Boston, USA (slides).
• International Congress on Industrial and Applied Mathematics (2015) Beijing, China (slides).
• Computer Simulation of Confined Fluids (2014) the Shard London, UK (slides).
• APS Division of Fluid Dynamics (2014) San Francisco, USA (slides).
• CCP5-RSC Non-Equilibrium Molecular Dynamics workshop (2013) Imperial, UK (slides).
• HYBRID 2013 workshop (2013) Jülich supercomputing centre, Germany (slides).
• 21st International Discrete Simulation of Fluid Dynamics (2012) Bangalore, India (slides).
• Osborne Reynolds Award (2012) Southhampton, UK (slides) (prezi part).
• GMSI nano-scale summer camp in Seoul (2011), South Korea.

Other

• Fluid Mechanics Seminar Day, Brunel University London (slides) (video).
• Best Practice in Software Engineering, RSE session talk, Imperial College London (slides).

ORCID

This is my unique number, there are many other like it, but this one is mine:

https://orcid.org/0000-0002-7434-5912

BIBTEX File

To download the bibtex file for all these publication, click here