Chemistry
Currently available projects
Molecular Dynamics simulations and EPR spectroscopic studies of thermotropic and lyotropic liquid crystals
- School:
Chemistry
- Primary Supervisor:
Dr Vasily S. Oganesyan
- Co-Supervisors: Professor A.N. Cammidge
Information
- Start date: October 2013
- Programme: PhD
- Mode of Study: Full Time
- Studentship Length: 3 years
How to Apply
- Deadline: 28 February 2013. NB Applications are processed as soon as they are received, so early application is encouraged.
- Apply online
Fees & Funding
- Funding Status: Competition Funded Project (EU Students Only)
Further Details - Funding Source: Funding is available from a number of different sources
- Funding Conditions:
Funding is available to EU students. If funding is awarded for this project it will cover tuition fees and stipend for UK students. EU students may be eligible for full funding, or tuition fees only, depending on the funding source.
- Fees: Fees Information (Opens in new window)
Entry Requirements
- Acceptable First Degree:
Chemistry, Physics, Mathematics
- Minimum Entry Standard: The standard minimum entry requirement is 2:1
Project Description
The project will be concerned with the application of novel MD-EPR methodology, developed in the group of Dr V. Oganesyan, to different types of thermotropic and lyotropic liquid crystals.
Electron Paramagnetic Resonance (EPR) with nitroxide spin labels and probes is a powerful advanced spectroscopic technique to study molecular dynamics and order of complex partially ordered systems. The group combines EPR with fully atomistic Molecular Dynamics (MD) simulations performed on different systems. Recently we have reported a novel effective theoretical and computational approach for calculation of EPR spectra directly from MD simulations. It bridges the gap between theoretical modelling and advanced spectroscopic technique allowing prediction of motional EPR spectra completely from MD simulations of actual structures. Such an approach not only greatly simplifies the interpretation and analysis of experimental results, providing unambiguous conclusions about molecular order and motions, but also serves as a rigorous test bed for molecular modelling.
Our novel methodology has been successfully applied to study molecular dynamics and order in different systems such as spin labelled protein and soft matter systems with doped spin probes. For example, for the first time a unique combination of state-of-the-art molecular modelling and EPR spectroscopy has revealed nanoseconds exchange dynamics between partially ordered and disordered meta-stable states at the critical points of the phase transitions in nematic nCB liquid crystals.
The project will involve the application of fully atomistic MD simulation techniques and high-temperature EPR spectroscopy to probe various states and phase transitions in both thermotropic and lyotropic liquid crystals. Novel spin probes will be employed. The aim would be obtaining a detailed description of molecular arrangement and interactions within these systems. The student will be provided with the unique opportunity to learn state-of-the-art molecular modelling techniques in combination with EPR
References
V.S. Oganesyan, Phys. Chem. Chem. Phys., 13, 10, 4724, (2011).
F. Chami, M. R. Wilson and V.S. Oganesyan, Soft Matter, 8, 2823, (2012)
V.S. Oganesyan, E. Kuprusevicius, H. Gopee, A.N. Cammidge, M.R. Wilson, Phys. Rev. Lett., 102, 013005, (2009)
E. Kuprusevicius, G.F. White and V.S. Oganesyan, Faraday Discuss.,148, 283-298, (2011)
Apply online