New materials are urgently required for next generation coolers, energy saving devices and smart sensors. Such functional materials must respond strongly and reproducibly to applied fields. Cheap, small, energy efficient and environmentally friendly devices are possible if functional molecular materials are used. The potential applications for some of the proposed materials include electrocalorics (refrigeration/air conditioning), thermoelectrics (e.g. scavenging energy from waste heat) and sensors (biomedical and electronic). QMUL and Warwick are establishing a group in this emerging area to forge a chain of knowledge from nanoscale quantum modelling, characterisation, synthesis and processing, to device production. QMUL and Warwick have strong complementary expertise along this chain.
The QMUL-Warwick Functional Molecular Materials Group will focus in three areas where we have existing expertise and where there is high originality for fundamental research and some potential for commercial exploitation - ferroelectrics, thermoelectrics and multiferroics. The research on functional molecular materials will benefit from the excellent resource and expertise in characterisation that already exists at both universities. One example is our ability to look at structures of materials on a local scale. At QMUL we have expertise in the use of total scattering, muon spectroscopy and XAFS techniques based on central radiation facilities (ISIS and Diamond for example), and at Warwick we have solid state NMR capabilities in the Centre for Magnetic Resonance, and x-ray diffraction. QMUL and Warwick both have expertise in analytical theory, molecular dynamics and Monte Carlo techniques that can be applied to functional molecular materials. For example there is work directed at the theory of polymer dynamics and hence microstructure, Monte-Carlo sampling of polymer structural configurations and molecular simulation of complex interfaces. To be predictive these calculations need parameters that must be determined from ab initio quantum modelling. The groups in QMUL and Warwick have complementary capabilities in this regard, giving them the ability to exploit the range of methodologies required for the study of functional molecular systems because of their novelty and the complexity of their structures.
There has been much research into and exploitation of functional materials such as ferroelectrics, dielectrics and varistors. These materials are used as bulk and thin films in devices. The driving force for the work on thin films has been miniaturisation of electronics and the development of integrated devices known as MicroElectroMechanical Systems (MEMS). This research and development has predominantly focused on oxide compounds. There is now a considerable interest to develop and understand the corresponding functional molecular materials. The motivation for this is their novelty, and the potential to build flexible, inexpensive and environmentally friendly devices. The current major challenges are to understand these materials and to develop materials with sufficiently useful properties.
This project will build on a number of initiatives. QMUL and Warwick have an industry-funded joint project on ferroelectric polymers for electrocaloric applications. They are also partners with Birmingham and Nottingham Universities in MidPlus, an EPSRC-funded Centre of Excellence for Computational Science, Engineering and Mathematics which is seeing a large upgrade of the Universities' high performance computing facilities. Both Universities have significant expertise in computational materials modelling – including ab initio quantum mechanical modelling of functional materials – and will find considerable synergy from enhancing their interaction in this area. For example, EPSRC-funded work is currently developing modelling approaches to transform the routes to discovery, design and optimisation of advanced magnetic materials suited for solid state magnetic refrigeration, magnetic shape memory and nanostructured spintronics devices. QMUL has expertise in the synthesis and processing of functional materials, and excellent industry links in this area. There is a new Materials Research Institute at QMUL, and recent major investments in materials research and analytical science at Warwick.
The appointment of two fellows will help to expand our current research towards molecular functional materials for energy and sensor applications and to close gaps in our chain of knowledge.The fellowship to be held in Warwick will be concerned with the ab initio computational modelling. A large part of the work will be based on the enormously successful Density Functional Theory (DFT), which accurately describes ground state (T = 0 K) properties. Work at Warwick has extended this approach to finite temperatures in a flexible way, and has been shown to describe the properties of magnetic materials well. These techniques are now being transferred over to describe relaxor ferroelectric materials. At QMUL an ab initio approach has been developed to generate force fields for organic systems, which can feed into large scale molecular dynamics calculations. The fellowship to be held in QMUL will develop the experimental programme of the work. This covers the full chain, from synthesis and processing, through to detailed characterisation and understanding of the relationship between structure and properties, and working towards developing devices. We are expecting the QMUL fellow to develop a strong experimental programme of research, and the Warwick fellow to develop a complementary simulation-based programme. Both are expected to work within the area of molecular functional materials with a focus on ferroelectric, multiferroic and thermolectric materials.