First-principles calculation of physical properties via machine learning.

This project will be based at the University of Nottingham in the School of
Mathematical Sciences and the School of Chemistry.

The physical properties of all substances are determined by the interactions between the molecules that make up the substance. The energy surface corresponding to these interactions, in theory, allows physical properties to be derived ab initio from a molecular simulation; that is by calculations alone and without the need for any experiments. Recently we have focussed on applying these techniques to model carbon dioxide properties, such as density and phase separation, for applications in Carbon Capture and Storage. There is enormous potential to exploit this approach in a huge range of applications. A significant barrier is the computational cost of calculating the energy surface quickly and repeatedly, as a simulation requires. In collaboration with the School of Chemistry we have recently developed a machine-learning technique that, by using a small number of precomputed ab initio calculations as training data, can efficiently calculate the entire energy surface.

This project will involve extending the approach in the context of the Energy Research Accelerator. The project will focus on developing intermolecular force-fields for impure CO2 that can be implemented in a molecular simulation, and thereby predicting important properties of impure CO2 such as density, viscosity and phase behaviour, without the need for experiments. The ability to predict these properties will have an important role in improving the safety, design, cost and regulation of CO2 pipelines.

Carbon capture and storage (CCS) is a crucial technology in the international efforts to meet carbon dioxide emission targets. Capturing carbon dioxide from industrial sources has the potential to hugely reduce CO2 emissions, produce carbon ’sinks’ to lower atmospheric CO2 and provide a sustainable method to generate power from fossil fuels. However, the carbon dioxide generated by industry contains a number of different impurities. Understanding the effect of these impurities is widely acknowledged as a high priority for CCS, because of their effect on costs and safety of CCS. The PhD project will advance fundamental understanding of the properties of impure CO2.

About the Energy Research Accelerator
The Energy Research Accelerator (ERA) is a cross-disciplinary energy innovation hub which brings together capital assets, data and intellectual leadership to foster collaboration between academia and business to accelerate the development of solutions to the global energy challenge. It will provide new buildings and cutting-edge demonstrators, develop highly skilled people and jobs, as well as new products and services to ultimately transform the UK’s energy sector. Building on existing programmes and academic expertise across the partnership, universities within ERA have committed over £2m for doctoral students as a critical part of the ERA skills agenda.
Delivered through Innovate UK, the government has committed an initial capital investment of £60m, and ERA has secured private sector co-investment of £120m. ERA’s initial priorities of Geo-Energy Systems, Integrated Energy Systems and Thermal Energy will help deliver the new technologies and behaviours that will open the avenues for its future development and demonstrate the transformative effect ERA can have across the energy spectrum.

Through the Midlands Energy Consortium (MEC), Midlands’ universities have already worked closely to deliver essential research and postgraduate skills - clustering energy research and development to deliver technologies capable of enabling the UK’s transition to a low-carbon economy. ERA is the next step along that journey to become a major hub for energy talent.

ERA is a key programme within Midlands Innovation - a consortium of research intensive universities which has the overall aim of harnessing the Midlands’ combined research excellence and industry expertise to play a critical role in tackling some of the biggest challenges facing the UK.

Summary: UK/EU students - Tuition Fees paid, and full Stipend at the RCUK rate, which is £14,296 per annum for 2016/17. There will also be some support available for you to claim for limited conference attendance. The scholarship length will be 3.5 years and the successful applicant will be part of the Energy Research Accelerator at the University of Nottingham (http://www.era.ac.uk/).