Environment from the Molecular Level
A NERC eScience testbed project
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Environment from the Molecular Level
A NERC eScience testbed project |
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I'm working at the Royal Institution studying magnetic iron sulphides- troilite and pyrrhotite- using ab-initio simulation techniques. These minerals are relevant to sulphide wastes in the environment, bacterial deposition of sulphides, and the composition of Mars.
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Background notes:I graduated from Cambridge with a degree in Natural Sciences in 1999 and went on to a PhD in the department on Earth Sciences. My thesis work was concerned with modelling Rigid Unit motion in framework silicates, using the mathematical technique of Geometric Algebra.
I started work at the Royal Institution in October of 2002. I've been using the VASP code to perform ab-initio simulations of magnetic iron sulphide minerals, firstly troilite and subsequently pyrrhotite. The simulations have been carried on the HPCx facility. These systems are large and complex, so the simulations have been challenging, but we are making progress. I'm now trying to fit interatomic potentials to our ab-inito data so that we can simulate surfaces and defects at a lower computational cost than the full ab-initio approach.
I'm also involved in some other aspects of the e-science program, such as setting up the PIG videoconferencing system at the RI.
I also maintain an interest in framework structures and continue to work with my colleagues at the Cambridge department of Earth Sciences. |
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