Computational Modelling of Thermophysical Properties of PCM Based Nanocomposites Materials for Thermal Energy Storage Device - Renewable Energy - EPSRC DTP funded PhD Studentship Ref: 2899

About the award

This project is one of a number funded by the Engineering and Physical Sciences Research Council (EPSRC) Doctoral Training Partnership to commence in September 2018. This project is in direct competition with others for funding; the projects which receive the best applicants will be awarded the funding.

The studentships will provide funding for a stipend which is currently £14,553 per annum for 2017-2018. It will provide research costs and UK/EU tuition fees at Research Council UK rates for 42 months (3.5 years) for full-time students, pro rata for part-time students.

Please note that of the total number of projects within the competition, up to 15 studentships will be filled.

Dr. Asif Ali Tahir
Professor Tapas Mallick

Penryn Campus, Cornwall

Project Description
Energy storage plays a crucial role in building a sustainable energy system. New technology tackling challenges in the area of domestic space heating and water heating will make significant contributions to the energy consumption, CO2 emission and to improve the quality of life. Thermal energy storage provides a unique approach for efficient and effective peak-shaving of energy demand as more than 45% of energy consumed by end users is for space and water heating. Among thermal energy storage technologies, Phase Change Material (PCM) based technology has a great potential to provide a cost-effective solution to the problem. However, to develop efficient, high energy density, sustainable and smart PCM based thermal energy storage devices at low cost for domestic applications, we need to design highly conductive, stable, compatible and recyclable/reusable PCM material. The challenge of low thermal conductivity of PCM can be resolved by designing nanocomposite of PCM with nanoparticles of inorganic materials. The nanocomposite containing nanoparticles/ PCM provide an excellent thermal energy storage media due to several advantages over conventional materials such as (i) superior heat transfer rate owing to a high surface-to-volume ratio; (ii) size dependent phase-transition temperatures and (iii) ease in phase-transition temperatures control by controlling the particle size. To design such a nanocomposite, it is important to understand the fundamental thermo-physical properties responsible for transport mechanisms and energy storage mechanisms.

Computational modelling based on Molecular Dynamics (MD) simulations is a powerful tool to understand the thermal behaviours of nanoparticles at microscopic scale. The MD simulation of thermophysical properties of PCM-based nanocomposite material will provide in-depth analyses of size-sensitive heat capacities, size-dependent melting behaviour, interfacial interactions between nanoparticles and matrix to design a suitable nanocomposite for practical synthesis.  The project will focus on the enhancement of thermal conductivity of mixture within the matrix material, as well as sensible heat of both solid and liquid phase of nanocomposites by simulating different compositions of PCM and inorganic nanoparticles. The MD modelling work will consists of three parts: (1) Established first principle MD calculations based on DFT with P3M hybrid potential, and the quantum corrected Sutton-Chen (Q-SC) type potential (using Quantum Espresso and Gaussian 09); (2) Understand and utilise different phases of nanoparticles and matrix which will be optimised at the mentioned level of theory to find the phase with lower electrostatic potential and better energy storage ability; and (3) MD simulation to determine phase barrier energy, Gibbs free energy, heat capacity, entropy and enthalpy values between different phases of a range of nanocomposites via transition state optimisation.

Entry Requirements
You should have or expect to achieve at least a 2:1 Honours degree, or equivalent, in Chemistry, Physics, Renewable Energy, Material science, nanotechnology, chemical engineering, semiconductors. Experience in computational is desirable.

The majority of the studentships are available for applicants who are ordinarily resident in the UK and are classed as UK/EU for tuition fee purposes.  If you have not resided in the UK for at least 3 years prior to the start of the studentship, you are not eligible for a maintenance allowance so you would need an alternative source of funding for living costs. To be eligible for fees-only funding you must be ordinarily resident in a member state of the EU.  For information on EPSRC residency criteria click here.

Applicants who are classed as International for tuition fee purposes are NOT eligible for funding. International students interested in studying at the University of Exeter should search our funding database for alternative options.


Application deadline:10th January 2018
Value:3.5 year studentship: UK/EU tuition fees and an annual maintenance allowance at current Research Council rate. Current rate of £14,553 per year.
Duration of award:per year
Contact: Doctoral

How to apply

You will be required to upload the following documents:
•       CV
•       Letter of application outlining your academic interests, prior research experience and reasons for wishing to
        undertake the project.
•       Transcript(s) giving full details of subjects studied and grades/marks obtained.  This should be an interim
        transcript if you are still studying.
•       If you are not a national of a majority English-speaking country you will need to submit evidence of your current
        proficiency in English.  For further details of the University’s English language requirements please see

The closing date for applications is midnight (GMT) on Wednesday 10 January 2018.  Interviews will be held at the University of Exeter in late February 2018.

If you have any general enquiries about the application process please email:
Project-specific queries should be directed to the supervisor.

During the application process, the University may need to make certain disclosures of your personal data to third parties to be able to administer your application, carry out interviews and select candidates.  These are not limited to, but may include disclosures to:

• the selection panel and/or management board or equivalent of the relevant programme, which is likely to include staff from one or more other HEIs;
• administrative staff at one or more other HEIs participating in the relevant programme.

Such disclosures will always be kept to the minimum amount of personal data required for the specific purpose. Your sensitive personal data (relating to disability and race/ethnicity) will not be disclosed without your explicit consent.