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Using dynamics to steer chemical reaction outcomes in condensed phases

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  • Full or part time
    Dr Glowacki
  • Application Deadline
    Applications accepted all year round
  • Funded PhD Project (Students Worldwide)
    Funded PhD Project (Students Worldwide)

Project Description

The project:
TMCS is an EPSRC Centre for Doctoral Training operated by the Universities of Oxford, Bristol and Southampton.

In year one you will be based in Oxford with a cohort of around 12–15 other TMCS students, and will receive in-depth training in fundamental theory, software development, and chemical applications, delivered by academics from all three Universities. Successful completion of the year-one program leads to the award of an Oxford MSc, and progression to the 3-year PhD project based in Bristol, and detailed below.

Using dynamics to steer chemical reaction outcomes in condensed phases

The mechanisms whereby chemical reactions produce stereoisomeric excesses of particular products has long been a topic of interest. For example, natural systems have evolved to utilize specific enantiomeric forms of their constituent biomolecules. Understanding why this is the case remains an outstanding fundamental question with impacts on several scientific fields. More practically, understanding the mechanisms whereby chemical reactions produce excesses of particular product stereoisomers also has considerable importance in synthetic chemistry, because it enables us to design rational synthetic strategies that efficiently target specific molecules.

In recently published work, we have used state-of-the-art molecular dynamics simulations to highlight a system where reactions can be dynamically steered to form particular products, with a product ratio that depends on the solvent in which the reaction takes place. In this project you will use and develop state-of-the-art molecular dynamics machinery recently developed in our groups to carry on these studies, and apply them to reactions taking place in enantiomerically pure chiral solvents and in supercritical fluids.

The project will be undertaken at the University of Bristol in the Centre for Computational Chemistry, under the primary supervision of Dr. David Glowacki, with Prof Barry Carpenter as secondary supervisor. The project will involve a range of skills, including methods development, writing computer code, and applications run on supercomputing facilities.

How to apply:
Please make an online application for this PhD position at http://www.tmcs.ac.uk/how-to-apply.aspx
For further details please see http://www.chm.bris.ac.uk/ccc/tmcs.html

Candidate requirements:
UK or EU citizen fully funded
Successful applicants to TMCS typically hold a first class honours degree (or equivalent) in Chemistry or a closely related discipline.

Contacts:
Project queries: David Glowacki ([email protected])
TMCS queries: [email protected]

Deadline for applications can be found on the TMCS webpage: http://www.chm.bris.ac.uk/ccc/tmcs.html

Funding Notes

Full funding of fees and stipend for 4 years.
Standard EPSRC stipend (currently £14,057)

References

[1] Carpenter et al., PCCP, 2015, 17, 8372-8381
[2] Dunning, Glowacki et al., Science, 347, p 530 (2015); Glowacki et al., J Chem Phys, 143, 044120 (2015)

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