Surface and Interface Toolkit for the Materials Chemistry Community

Lead Research Organisation: University College London
Department Name: Chemistry

Abstract

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.

Planned Impact

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.

Publications

10 25 50
 
Description The overall objective is to enable more efficient and new science by the development of software and a web-database for modelling the structure, physical properties and reactivity of inorganic surfaces. So far the funding has allowed us to start work on developing new functionality in two internationally recognised materials modelling codes (a) CP2K and (b) CHEMSHELL, and to start the development of the web-page toolkit and searchable web-database for inorganic surfaces. Currently in the latter, surface models can be generated, from bulk models that are uploaded into the database, using the toolkit ; both bulk and surface models can be viewed online as rotatable ball and stick models; simple searches can also be performed on the data within the database; and the latest version is now installed on the same hardware that hosts the HIVE database for nanoclusters (previously developed as part of the WASP@N project).
Exploitation Route The toolkit will be made available to members of UK's Materials Chemistry HEC consortium who will be able to use it to initiate projects more efficiently by downloading suitable initial models and then, once their research is published, upload their data for other to exploit.
Sectors Chemicals,Education,Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport

 
Title SAINT website database for atomic models of surfaces and interfaces 
Description Database, website interface and additional software developed in collaboration with our partners. Website interface enables users (including general public) to access the database of atomic structures for bulk phases of crystalline materials and their surfaces. From the website interface it is possible to set running electronic structure calculations/simulations on the dedicated nodes reserved for this project. There are a number of user access levels: the lowest level allows a user to register, search the database, create a surface model by selecting the bulk unit cell and specifying which surface, visualise the atomic structure of either the bulk phase or the surface, visualise contour maps above a surface model that provides a measure of its reactivity; download the atomic coordinates for further analysis or calculation; whereas the highest level user can also optimise bulk and surface structures, add new data into the database, run calculations required to generate data for maps of the reactivity of a surface. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
Impact Access to the research database is currently only through the website interface. The website went live 2019, although there is not yet a hyperlink to it as it is still under construction. Impact with regards to users of this site is expected to increase with time (we have not yet begun to advertise its existence, but have used the tools that are part of this website for an exercise that Master postgraduate students need in order to complete assessed coursework). There are currently 34 registered users of the SAINT website/database. Community of materials researchers who model surfaces and reactions thereon can use this database to: (a) generate surface models for use in their research/simulations; (b) retrieve models already in the database for use in their research/simulations; (c) find the best surface in the database that is likely to be a suitable candidate for a certain type of reactivity (maps of energy absorption of three different probe molecules are also a key part of this database). 
URL https://saint.chem.ucl.ac.uk/
 
Description CoSeC presentation at MCC meeting, January 2020 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Tom Keal gave a presentation on recent CoSeC and SAINT developments at the Materials Chemistry Consortium meeting at UCL, 6 January 2020
Year(s) Of Engagement Activity 2020
 
Description Invited Lecturer at the summer school "Hands-on DFT and beyond" held in Barcelona (26 August - 6 September, 2020) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact European summer school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups typically based in Europe. Lectures on the theory were presented in the morning sessions and hands on exercises using internationally leading materials software were conducted in the afternoon. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects. I was also able to catch up on collaborative efforts/projects with some of the other invited lecturers and established a new collaboration with one lecturer who I had not met before attending this event.
Year(s) Of Engagement Activity 2019
URL https://th.fhi-berlin.mpg.de/meetings/dft2019/
 
Description Invited Lecturer at the winter school "Modeling and Simulations of Materials for Energy and Environment" held in JNCASR, Bangalore (12 - 14 December 2018) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Indian school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups based in universities not just within Bangalore but also from other provinces across India. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects.
Year(s) Of Engagement Activity 2018