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Next generation sampling of organic molecules

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  • Full or part time
    Dr L Bartok-Partay
  • Application Deadline
    Applications accepted all year round

Project Description

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.

The EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (HetSys) training programme is designed to enable students to become high-quality computational scientists who are comfortable working in interdisciplinary environments, have excellent communication skills, and are well prepared for a wide range of future careers in areas where there is demonstrable need.

The four-year training programme consists of PhD project and integrated taught modules, leading to the award of a postgraduate diploma.

We are looking for enthusiastic students from across the physical sciences who enjoy using their mathematical skills and thinking flexibly to solve complex problems. We require at least a 2(i) honours degree at BSc or an integrated masters degree (e.g. MPhys, MChem, MSci, MEng etc.) in a physical sciences, mathematics or engineering discipline.

There is no formal deadline by which applications must be submitted, but applicants should note that applications can only be considered once all supporting documentation has been received, and that both places to study and available funding will be limited. Therefore early submission of your application to study is encouraged.

Please note applications for the studentship for an exceptional student of any citizenship closed on 31 January 2020.
https://warwick.ac.uk/fac/sci/hetsys/projects/2020/

Funding Notes

HetSys provides funding for the four-year programme to UK and EU students (who meet the required UK residency criteria). For other EU students, fee-only funding is available.

In addition, one studentship per year may be offered to an exceptional student of any citizenship. Applications for this studentship closed on 31 January 2020.

The studentships pay a stipend to cover maintenance as well as paying the university fees and research training support. The stipend is at the standard UKRI rate (for 2019/20 that is £15,009 per annum).

How good is research at University of Warwick in Physics?

FTE Category A staff submitted: 54.60

Research output data provided by the Research Excellence Framework (REF)

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