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 and the moving contact line. Molecular fluid dynamics is often known as Non-equilibrium molecular dynamics (NEMD) and we have worked extensivly in the NEMD community on the definition of stress , tribological properties in a molecular system and extraction of order from chaotic molecular systems.
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.
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, teaching Python at Imperial, writing blogs as a fellow of the software sustainability institute and answering questions as an active member of stackoverflow.