The research groups of the Thomas Young Centre frequently publish important advances that are of interest to a wide multi-disciplinary audience. The items on our "Science Highlights" pages are short summaries of some of these advances, usually based on publications in high-impact journals.

Polymorph exploration of bismuth stannate.jpg

TYC@UCL member Warda Rahim recently worked with a team of researchers and published her results in Chemical Science. In this work, she presents a computational method to identify and characterise stable polymorphs and phase transitions in materials with complex crystal structures.

Hierarchically Structured Allotropes of Phosphorus from Data‐Driven Exploration.jpg

Many complex materials in nature are made up of well-defined structural building blocks. Researchers from the UK and Italy have now used computer algorithms to disassemble a crystalline form of elemental phosphorus – and then to re-assemble the resulting building blocks into new arrangements.

The Earth’s core as a reservoir of water.jpg

Using ab initio molecular dynamics and thermodynamic integration techniques, two TYC members were part of a team who conducted calculations to show that water prefers to be in liquid iron rather than silicate melt, concluding that the Earth’s core may host most of the planet’s water inventory.  The paper was published in Nature Geoscience Volume 13 and corresponding image used for the cover.

Flammable Ice May 2020.jpg

Using atomistic molecular dynamics simulations (MD), researchers have shown that microporous materials can promote the formation of methane hydrate ('flammable ice') in less demanding conditions than those in which they are typically found in the environment.


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