Surface and Interface Toolkit for the Materials Chemistry Community

We propose to develop a software suite that will support advanced and complex surface and interface simulations of materials employed across the fields of energy, catalysis and life sciences. Surfaces and interfaces of materials control important processes, including corrosion, catalysis, electronic and photovoltaic device operation. Surface and interface studies pose greater challenges than the respective bulk investigations, but a wealth of new experimental techniques to interrogate surfaces need now to be fully complemented with tools for their systematic investigation in silico.

Mechanistic studies of two-dimensional systems using modern computers have become vastly complex, onerous and often repetitive, where similar tasks or materials or problems are carried out by researchers, often without a simple opportunity to share the primary research or expertise to exploit obtained data to the full potential. With the developments planned we aim to streamline the basic computational research on surfaces and interfaces by expanding the capability of leading simulation software to deal with surfaces and interfaces, and developing and providing data for a new database of surfaces and interfaces - Surface and Interface Toolkit for the Materials Chemistry Community (SAINT Toolkit for the MCC). We have chosen surface reactivity as our first target application, the software infrastructure created in the course of the project, however, will be readily extended to adjacent fields of materials chemistry in the future.

The problem of accurate and predictive surface thermochemistry is now coming to the forefront of our research with two main challenges:

- Lack of high quality readily accessible models for excited states in surfaces and interfaces with applications in photocatalysis and energy harvesting materials; reactivity of metallic surfaces; accurate energetics of surface defects, active sites and reactants

- Lack of surface and interface databases that would allow access to results of simulations; quality control and comparison of massive data sets obtained in such simulations; predictive screening of reactants and materials
The key problem of "how to handle big datasets" relevant to particular catalytic applications, or more general chemical questions calls for the development of an Expert System that will answer questions of the type:

- Which material/surface under what conditions would have a specific physical or chemical property, for example the ability to catalyse a particular reaction?

- How can a surface or interface be modified to promote a particular physical property or reactivity

The software infrastructure created and enhancement to internationally leading software we plan will be readily extended to adjacent fields of materials chemistry and beyond in the future. We will strive to make the new software freely available and open source. It will have general impact in the field of surface and interfacial science and will enhance the efficacy of our communities' exploitation of supercomputers in this key field.

The impact of the work of our Materials Chemistry Consortium is substantial and widespread, and the surface and interface studies embrace more than 50% of our projects. The newly developed SAINT Toolkit for the materials chemistry community will bring a new dimension to this research, greatly enhancing our ability to model complex and diverse chemical systems of tremendous interest in the efficient manner. Materials performance, which is crucially dependent upon properties of their surfaces and interfaces, underpins a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing process that are both environmentally and economically sustainable. The work enabled by the developed software will have impact on the industrial sector, including chemicals, energy, and electronics industries, on society in more generally and on academic communities in chemistry, physics and materials and computational science. The MCC consortium will exploit the SAINT Toolkit for the materials chemistry community to help to ensure the continual leadership of UK science in a strongly competitive field.

The specific areas of impact will be:

(i) Industry, where surface and interface modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium typically have a focus on surfaces and interfaces, and have direct relevance to industries; Consortium members have active colorations with several UK industries, e.g. Johnson Matthey, GlaxoSmith Kline, and BP. The project will therefore contribute to the continuing competitiveness of the UK economy

(ii) The General Public and policy makers to whom the work of the Consortium with the development of the SAINT Toolkit for the materials chemistry community will be communicated by the website and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy. The new software and in particular the database will be made available to the public, so that it could also, importantly, be exploited by the wider community, for example, in science lessons in schools and definitely in undergraduate university science courses, thus increasing awareness by the general public of latest science and their importance for the successful industrial production and development.

(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of the new software and its applications with much of the work of the Consortium feeding into other projects. The software developed will thus be of wide benefit. To maximise the outreach the developed software will be used in teaching at the workshop planned to be held in the course of the project, CCP5 Summer School, and in the Molecular Modelling and Materials Science Industry Doctoral Training Centre based at UCL Chemistry.

We will invite representatives of our industrial partners to attend our meetings and workshops. Direct impact will be leveraged through targeted workshops aimed at both academia and industry to disseminate know-how and facilitate specific collaborations. Industry will gain from highly skilled, talented young researchers trained by the programme, graduating PhD students and PDRAs. Outreach activities to the general public will both inform them of the importance and benefits of engineering and the physical sciences and encourage young people to choose careers in this area.