This is the academic website of Edward R. Smith
(CV),
a researcher working on multi-scale fluid dynamics.
A Perspective on the Molecular Stress Tensor
An invited perspective on the stress (pressure) tensor in molecular systems including techniques from thermodynamics and non-equilibrium molecular dynamics, editors pick and front cover of J. Chem. Phys. arXiv link
A new paper on film breakdown
Coupled Modelling of Boiling
Coupled simulation of boiling with OpenFOAM using CPL library video link . This will include example files on the Github repository for the LAMMPS-OpenFOAM case and as part of the eCSE project, CPL library is also available on ARCHER2 as a module
Acoustic Levitation of Droplets
A Molecular Dynamics simulation of floating droplets in an acoustic field, compared to experiments using an acoustic levitator, see the full UKFN (video).
Non-equilibrium Time Reversibility Maps
A collaboration with Professor William and Carol Hoover to explore the reversibility of systems using Baker maps and random walks.
Editors Pick in J Chem. Phys.
Incremental viscosity by non-equilibrium molecular dynamics and the Eyring model, see here .
Review Article in Langmuir
In this Feature Article , we explore the complex range of physical factors which governs the contact line motion through molecular, continuum and multi-scale modelling.
Cover of Soft Matter
A Langevin Model for Fluctuating Contact Angle Behaviour Parametrised using Molecular Dynamics in soft matter
Molecular Origins of Turbulence
The molecular simulation of turbulence is a new perspective which has the potential to provide groundbreaking insights into the fundamentals of turbulence and unify the fields of statistical mechanics and fluid dynamics.
Molecular Fluid Dynamics
I use Molecular dynamics to simulate fluid flow, including the first ever simulation of turbulence at the molecular scale, the fluid-vapour interface developing an exact control volume framework , modelling heat flux beyond Fourier's law and studying the moving contact line. Molecular fluid dynamics is often known as Non-equilibrium molecular dynamics (NEMD) and I have worked extensively in the NEMD community, leading the UK fluids network special interest group (SIG), and together with collaborators worked on the definition of stress , Tribological properties in a molecular system, extraction of order from chaotic molecular systems and developed a new analysis studying a quantity called the viscuit .
Coupled Simulation
I work to develop a mathematical framework for multi-scale coupled simulation of molecular dynamics and computational fluid dynamics, including an extension of the control volume formulation to discrete system and a constrained dynamics methodology to allow exact conservation of momentum in a molecular system. Combining these development, I aim to give coupled simulation a rigourous theoretical underpinning with open-source algorithms available in my molecular dynamics code, FlowMol and coupling through CPL library website ( www.cpl-library.org ). Example application include coupled turbulence and coupled bubble nucleation .
Software Development
My research is based on my own molecular dynamics code, FlowMol , which is highly parallelised for hundreds of cores of an HPC platforms and open source with a (currently experimental) GUI. I am passionate about best practice in software, leading the development of coupling framework CPL library organising training for the Materials and Molecular Modelling Hub, a 14 university consortium linked to the supercomputer Young and teaching programming at Brunel University. I'm a fellow of the software sustainability institute SSI , created a new Python course at Imperial, work for open research through software as explained in this open research award interview video and answer questions on stackoverflow .