PhD: Molecular Simulation of Nano-confined Fluids
Recent years have seen a trend of new and improved technologies based on miniaturisation of fluidic devices. Very small devices hold promise for medical analysis, drug delivery, or for mixing of toxic or explosive materials, for which it is undesirable to use large amounts. However, accurate flow control or sensing in nanofluidic devices is hampered by a limited understanding of fluid properties under strong confinement, which deviates from classical fluid dynamics. Molecular simulations are needed to provide valuable insight into the structuring and movement of fluid molecules very close to a solid surface.
Of particularly interest are ionic solutions, which form an electric double layer (EDL) that compensates for the bare surface charge. The structure and dynamics of this EDL is extremely relevant to sensing, electrokinetic transport, energy storage, desalination, catalysis, and various biological systems. In order to advance these applications and develop new ones, it is important to investigate how materials and environmental conditions affect interfacial fluid properties.
In this project, the local fluid structure and dynamics at the interface with charged surfaces will be investigated in depth through a combination of classical (atomistic) and ab-initio molecular dynamics simulations, and free energy sampling. Furthermore, state-of-the-art techniques will be used to investigate electrokinetic transport.
This job comes from a partnership with Science Magazine and