Theory and Modelling in Chemical Sciences EPSRC Doctoral Training Centre (TMCS)
Fully funded 4-year doctoral studentships
TMCS is the UK's only Centre for Doctoral Training dedicated to computational and theoretical chemistry. In the TMCS programme, you will receive integrated, in-depth training in the core areas of:
- fundamental theory
- software development
- application to contemporary research challenges
TMCS is formed as a consortium of leading research groups from the Universities of Oxford and Southampton. Our students take a year-one training programme of unparalleled depth and breadth right across the subject, and benefit from our strong links with prospective employers across a range of sectors
Research interests in TMCS include:
- fundamental quantum theory, electronic structure and dynamics
- simulation of materials, soft matter and biological systems
- exploration of chemical reaction mechanisms and catalysis
Inquiries can be made to any of the TMCS academics from Oxford or Southampton listed on the TMCS website. For general enquiries about the TMCS CDT please contact: firstname.lastname@example.org .
Further information on application process is available ‘here’.
Deadlines: You are advised to apply as soon as possible. The main application deadline is 1st March 2019, although applications will be considered throughout the academic year until available places are filled.
TMCS is committed to promoting equality and diversity in science, and creating an inclusive environment open to all. We particularly welcome applications from women and from other groups underrepresented in science.
EPSRC Oxford Centre for Doctoral Training in Inorganic Chemistry for Future Manufacturing (OxICFM)
The Oxford Inorganic Chemistry for Future Manufacturing Centre for Doctoral Training (OxICFM CDT) is a new £10.4m EPSRC-funded centre that will train the next generation of scientists in the synthesis of inorganic molecules and materials.
Applications are sought from outstanding post-graduate candidates for twelve fully-funded four-year studentships available commencing in October 2019. Prospective students are sought with an interest in inorganic synthesis across the breadth of molecular and materials chemistry. Applications from female and minority candidates are encouraged.
OxICFM is centred in the University of Oxford’s Department of Chemistry, and integrates faculty from the Departments of Materials, Physics and Engineering, both in its training programme and collaborative projects. The CDT brings together over forty academics, ten industrial partners, and seventeen international centres of excellence in synthetic inorganic chemistry.
OxICFM offers a four-year programme providing a broad training across inorganic synthesis at different length scales (molecular, nano-scale and extended solids), together with in-depth research-based training in one area. The involvement of ten diverse industrial partners allows for training that is relevant to a range of different business sectors and sizes.
Key components of the course include:
- Modular taught courses in the first half of year 1 featuring integrated industry/academic components to promote a holistic understanding of topics ranging from fundamental concepts to the delivery of a chemical product
- A four-week advanced laboratory course including hands-on experience of industrial scale up
- A 42-month substantive research project in cutting-edge synthetic inorganic chemistry chosen by students from an annual list of 25–30 projects
- A 3-month research internship at one of 17 international centers of excellence
- Integrated professional skills, responsible research and innovation (RRI) and outreach training throughout the 4 year course
Further information about OxICFM can be found at: http://www.oxicfm.ox.ac.uk including details of the application procedure. Informal enquiries are welcomed (email@example.com).
Shortlisted candidates will be invited to interview in Oxford, which will involve two 30-minute discussions – a broad technical interview focusing on your research experience to date and an interview with projective project supervisors. Applicants for entry in October 2019 should submit their online applications by 1 March 2019; interviews are expected to be held on or around 1 April 2019.
Course webpage (with a link to the application system): https://www.ox.ac.uk/admissions/graduate/courses/inorganic-chemistry-future-manufacturing
Merton College Jackson Scholarship in the Natural Sciences for DPhil in Physical & Theoretical Chemistry
Start Date: October 2019
Supervisor: Professor Madhavi Krishnan (research group website: http://krishnan.chem.ox.ac.uk/ )
Prof. Madhavi Krishnan's laboratory is looking for talented and highly motivated doctoral students with a strong undergraduate background in physics, biophysics, or physical chemistry (a first or upper second class undergraduate degree with honours, or equivalent), to join them in taking forward an exciting emerging area of microscopy-based single molecule measurement. Biochemistry students with a flair for more physical approaches to problems are also encouraged to apply.
The group works in the broad area of soft condensed matter at the nanometre scale and has a specific interest in measuring and understanding electrostatics in molecular-scale matter, e.g., biological macromolecules. Using the repulsive electrostatic interaction in solution, the group recently demonstrated the ability to spatially trap single molecules in solution without the use of external forces (Nature, 2010; Nature Nanotechnology, 2012; Nature Nanotechnology, 2017). This "field-free" trap now enables measurements of the physical properties of macromolecules such as their electrical charge, size and 3D conformation with unprecedented precision, one at a time and in real time. The experimental approaches involved centre around optical imaging and spectroscopy and nanofabrication techniques. The work also relies on theory and simulation, specifically focusing on numerical mean-field electrostatics calculations and Brownian Dynamics simulations.
UK applicants are invited to apply for a Merton College Jackson Scholarship in the Natural Sciences to work under Prof. Krishnan’s supervision. The Scholarship will cover all course fees for UK applicants and full living expenses for three years in the first instance.
Application deadline: 12.00 noon UK time on Friday, 1st March 2019
Candidates should submit a formal application for DPhil in Physical & Theoretical Chemistry , quoting MK/MCJS/2019. Please select Merton as your preferred College.
Applicants who are not eligible for the Merton College Jackson Scholarship, but are interested in Prof. Krishnan’s area of research are encouraged to apply for DPhil in Physical & Theoretical Chemistry by the same deadline, which is also the deadline for University-wide scholarships. Please visit: https://www.ox.ac.uk/admissions/graduate/fees-and-funding/graduate-scholarships/introducing-oxford-scholarships?wssl=1 for more information.
Queries related to the application process should be directed to: firstname.lastname@example.org
Three projects on the materials chemistry and electrochemistry of batteries: lithium-air, all solid state lithium and sodium-ion batteries
Prof Peter G Bruce (Wolfson Chair in Materials, Departments of Materials and Chemistry)
1. The materials chemistry and electrochemistry of the lithium-air battery
Energy storage represents one of the major scientific challenges of our time. Pioneering work in Oxford in the 1980s led to the introduction of the lithium-ion battery and the subsequent portable electronics revolution (iPad, mobile phone).
Theoretically the Li-air battery can store more energy than any other device, as such it could revolutionise energy storage. The challenge is to understand the electrochemistry and materials chemistry of the Li-air battery and by advancing the science unlock the door to a practical device. The Li-air battery consists of a lithium metal negative electrode and a porous positive electrode, separated by an organic electrolyte. On discharge, at the positive electrode, O2 is reduced to O22- forming solid Li2O2, which is oxidised on subsequent charging. It is the organic analogue of the oxygen reduction/oxygen evolution reaction in aqueous electrochemistry. The project will involve understanding the electrochemistry of O2 reduction in Li+ containing organic electrolytes to form Li2O2 and its reversal on charging. The use for redox mediators to facilitate the O2 reduction and evolution. The exploration of new electrolyte solutions and their influence of the reversibility of the reaction. The project will use a range of electrochemical, spectroscopic (Raman, FTIR, XPS, in situ mass spec.) and microscopic (AFM, TEM) methods to determine the mechanism of O2 reduction (presence and nature of intermediates e.g. superoxide) and its kinetics. Our aim is not to build devices but to understand the underlying science. We seek highly qualified, ambitious, imaginative, hard-working and self-motivated candidates. Further details may be obtained by contacting simultaneously Dr Erez Cohen at email@example.com and Zsofia Lazar at firstname.lastname@example.org.
2. Challenges facing all-solid-state batteries
There is increasing worldwide motivation to research and develop all-solid-state batteries in order to achieve better safety, higher energy density, as well as wider operating temperature energy storages, as compared to conventional Li-ion batteries using liquid electrolytes. All solid state batteries consist of a solid electrolyte as the main component, an intercalation cathode, e.g. LiCoO2, and an anode with the ultimate goal of implementing a lithium metal anode. The project will involve advancing the fundamental understanding from material to cell level. Synthesis of new Li+ conducting solid electrolytes and characterisation of their structural, electrochemical, electrical, and mechanical properties will be required. The work will include investigation of phenomena at solid electrode/solid electrolyte interfaces, something that is central to progressing solid state batteries but is not well understood, e.g. charge transfer, parasitic reactions, occurring at the interfaces of the electrolytes with both cathodes and anodes. Further parameters affecting the cycleability of the all-solid-state batteries will need to be identified. A range of characterisation techniques will be used, including X-ray and neutron diffraction, electron microscopy, NMR, Raman and IR spectroscopy, X-ray tomography, as well as several electrochemical techniques such as EIS and cycling. We seek highly qualified, ambitious, imaginative, hard-working and self-motivated candidates. Further details may be obtained by contacting simultaneously Dr Erez Cohen at email@example.com and Zsofia Lazar at firstname.lastname@example.org.
3. The materials chemistry and electrochemistry of lithium and sodium-ion batteries
Lithium-ion batteries have revolutionised portable electronics and are now used in electric vehicles. However new generations are required for future applications in transport and storing electricity from renewable sources (wind, wave, solar). Such advances are vital to mitigating climate change. Sodium is more abundant than lithium and so attractive especially for applications on the electricity grid. Lithium and sodium ion batteries both consist of intercalation compounds as the negative and positive electrodes. The charge and discharge involves shuttling Li+ or Na+ ions between the two intercalation hosts (electrodes) across the electrolyte. In the case of Li-ion batteries currently the most common technology is still graphite (anode) and LiCoO2 (cathode). However, the development of increased energy storage in Li ion systems drives research to discover new materials. In the case of Na-ion batteries whilst the principles are analogous to that of the Li-ion battery, as yet there are no preferred candidates as electrodes, which provides excellent motivation for further work.
The project will involve synthesising and characterising a number of Na/Li containing transition metal oxides. This will utilise synthesis methods such as sol-gel, hydrothermal and solid state, characterisation will involve X-ray and Neutron diffraction, solid state NMR, XPS, FTIR, TEM and SEM. Additionally it is important to understand the processes at the interfaces between the intercalation oxides and the organic electrolyte. For such the interfacial studies FTIR, Raman, in situ mass spec and XPS will be the main techniques. We seek highly qualified, ambitious, imaginative, hard-working and self-motivated candidates. Further details may be obtained by contacting simultaneously Dr Erez Cohen at email@example.com and Zsofia Lazar at firstname.lastname@example.org.
Also see homepages: Peter Bruce
Atomic-scale characterisation of Li battery materials
Prof P D Nellist, Prof P G Bruce
Transmission electron microscopy (TEM) is now capable of imaging individual atoms in materials, and electron spectroscopy data can provide atomic-scale information about the elements present and the nature of the bonding. Oxford Materials is one of the leading departments in high-precision quantitative measurements of materials using these methods. These methods have great potential for measuring structure and local chemistry to explain the performance of Li battery materials and to guide their development. The big challenge, however, is that the materials used are very sensitive to damage due to the illuminating electron beam. The aim of this project is to make use of methods recently developed in Oxford to maximise the amount of information gained from the microscope for the minimum electron irradiation. In particular, the recently developed method of electron ptychography (somewhat related to holography) can provide very sensitive measurements of Li and O atoms with three-dimensional information available. This will allow, for example, the positions of Li and O atoms in an electrode to be determined at various stages of the charge and discharge cycle of a battery. The project is suitable for someone interested in applying state-of-the-art atomic resolution electron microscopy to an important and rapidly developing class of materials.
Also see homepages: Peter Bruce Peter Nellist
Understanding battery chemistry with in-situ electron microscopy
Dr Alex W Robertson and Prof Peter G Bruce
Lithium-ion batteries have revolutionised the way we think of energy storage, allowing for powerful devices that fit the palm of our hands, and massive battery arrays to supplement intermittent renewables. However there are fundamental limitations; the recent high profile fires that occurred in the Samsung Galaxy Note phones, and the 2013 grounding of the Boeing Dreamliner fleet, both illustrate this. The materials failures that occurred in these batteries risk becoming increasingly prevalent as we push Li-ion batteries to their maximum potential. New battery systems will be needed, such as Na-ion or Li-air, and a more fundamental understanding of the materials degradation mechanisms will be required to prevent failure.
Transmission electron microscopy (TEM) permits the characterisation of a material’s structure down to the atomic level, along with its chemical constitution by spectroscopy. TEM has been around for many years, but recent advances have seen the profile of this venerable technique rise dramatically, with a 2017 Nobel Prize awarded for its application to biological systems. Using TEM to aid the understanding of battery chemistry has been historically difficult, as most battery chemistry occurs in solution. However, recent developments now allow for liquid phases to be studied within the TEM, permitting an unprecedented insight into the processes that occur in a battery during operation. The student, working with the world-leading battery and electron microscopy communities within the Materials Department, will harness TEM to understand the fundamental chemical and materials processes that occur in batteries.
Any questions concerning the project can be addressed to Dr Alex Robertson (email@example.com). General enquiries on how to apply can be made by e mail to firstname.lastname@example.org. You must complete the standard Oxford University Application for Graduate Studies. Further information and an electronic copy of the application form can be found at http://www.ox.ac.uk/admissions/postgraduate_courses/apply/index.html.