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 .

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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 . Example application include coupled turbulence and coupled bubble nucleation .

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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. I am passionate about best practice in software, leading the development of coupling framework CPL library and its extension to granular flow, organising training for the Materials and Molecular Modelling Hub, a 14 university consortium linked to the supercomputer Young, I'm a fellow of the software sustainability institute SSI , teaching Python at Imperial, and answering questions as an active member of stackoverflow.

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