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Computer Simulation of Crystallization

  • Full or part time
  • Application Deadline
    Tuesday, December 31, 2019
  • Funded PhD Project (Students Worldwide)
    Funded PhD Project (Students Worldwide)

Project Description

This PhD forms part of a major research project to understand and develop predictive models for crystallization processes relevant to both fundamental and applied fields of research from biomineralization through to industrial scale-inhibition. The research will focus on the use of atomistic simulations to probe pathways for crystallization, and will involve the use of enhanced molecular dynamics to determine the thermodynamics and kinetics for reactions spanning ion association in aqueous solution through to the surface growth of crystals.

The PhD will be conducted within the Computational Materials and Minerals Research Group within the Curtin Institute for Computation and be based within the School for Molecular and Life Sciences at Curtin University. The research will involve substantial use of high performance computing at Australia’s two national facilities.

Funding Notes

You will have a strong background in physical science (Honours/Masters degree equivalent), ideally with prior experience of molecular dynamics or computational chemistry. Excellent verbal and written communication skills are essential. Successful applicants will be part of a large team of research fellows, post-doctoral researchers and fellow PhD students supported through Australian Research Council projects.

First preference will be given Australian citizens/permanent residents, though fee scholarships will be available for exceptional overseas students.

References

1. R. Demichelis et al (2011) “Stable prenucleation mineral clusters are liquid-like ionic polymers”, Nature Comm., 2:590. http://doi.org/10.1038/ncomms1604
2. P. Raiteri et al (2015) “A thermodynamically consistent force field for molecular dynamics simulations of alkaline-earth carbonates and their aqueous speciation”, J. Phys. Chem. C, 119, 24447-24458. http://doi.org/10.1021/acs.jpcc.5b07532
3. R. Demichelis et al (2018) “Simulation of crystallization of biominerals”, Annual Reviews in Mater. Res. 48, 327-352. https://doi.org/10.1146/annurev-matsci-070317-124327
4. M. De La Pierre et al (2017) “Uncovering the atomistic mechanism for calcite step growth”, Angewandte Chem. Int. Ed., 56, 8464-8474. https://doi.org/10.1002/anie.201701701

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