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Next generation sampling of organic molecules

This project is now filled.

Supervisors: Livia Bartok-Partay (Chemistry), David Quigley (Physics)

Models of simple flexible organic molecules, such as methane or carbon dioxide, have surprisingly rich phase diagrams showing numerous (and sometimes spurious) stable and metastable crystal structures. These models are of utmost interest in areas from organic electronics to pharmaceuticals. Traditional computer modelling of these systems requires laborious application of multiple techniques. We will instead adapt a novel “one shot” data-intensive algorithm (nested sampling) which makes both structural and thermodynamic predictions, to flexible organic molecules. We will use the resulting tool to automatically calculate full phase diagrams, initially for simple “toy” alkane models and ultimately realistic heterogeneous organic systems.

Next generation sampling of organic molecules