Crystallisation kinetics: state-of-the-art path sampling calculations on simple models of colloidal crystallisation
The rates at which crystals nucleate and grow from either a supercooled melt, or a supersaturated solution, are essential inputs for solidification models in a variety of contexts. These include materials synthesis and processing, development of antifreeze strategies for cryopreservation, and understanding the formation of harmful biological crystals such as kidney stones. In principle, these rates can be obtained from atomistic computer modelling. Unfortunately the timescales involved are generally inaccessible to “brute force” simulation.
In this project, we will assess the validity of various methods for circumventing this timescale problem. Several of these are based on classical nucleation theory (CNT), which treats the dynamics of crystal nucleus size as a random walk on a one-dimensional energy landscape. We will explicitly test this approximation, performing state-of-the-art path sampling calculations on simple models of colloidal crystallisation. Based on these results, we will develop extensions to classical nucleation theory that incorporate correlated random walks, consideration of depletion effects and the use of higher-dimensional representations of the free energy surface.
The project will be largely computational, but will require the student to develop an advanced understanding of statistical mechanics, thermodynamics and kinetic theory. Work will involve use of high performance computing facilities, parallel programming and also interfacing sampling algorithms and data analysis tools to simulation engines via scripting languages.
A full 3.5 year studentship for UK students (fees and maintenance) is available. Candidates should hold or expect to hold a 1st (or high 2.1) in Physics or related subject area.
Applications are accepted at any time, but it is likely that interviews will be from late January onwards.
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How good is research at University of Warwick in Physics?
FTE Category A staff submitted: 54.60
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