Programmable 'Digital' Synthesis for Discovery & Scale-up of Molecules, Clusters & Nanomaterials

During the last three hundred years chemical synthesis has come a long way, from the time of Alchemy to the complete synthesis of complex natural products like Taxol, to the assembly of complex nanomolecular particles and devices for dye sensitised solar cells. Today, the availability of fast computers, ubiquitous sensors, imaging techniques, and algorithms are transforming science from electrical engineering to synthetic biology but chemists are yet to embrace the revolution due to the difficulties of integrating chemistry, sensors, software, and material handling. Very recently we have started to explore the development of configurable chemical-robotic platforms for the discovery, optimisation, scale-up and control of syntheses using a range of approaches including flow systems, 3D printing and hybrid robotic platforms. While a number of leading groups internationally and in the UK are aiming to develop new approaches to the optimisation of chemical synthesis, we wish to take the idea a stage further and develop an integrated platform for the discovery of molecular entities (initially focussing on inorganics) and then assess their 'fitness' according to user needs to construct a new library of programmable chemical building blocks leading to new systems that can be rapidly manufactured and tested in a range of application areas. The development of a platform for molecular discovery is unprecedented; this step-change will place the UK as the world leader allowing us to link fundamental discovery with faster, smarter and cleaner manufacturing of new chemical entities with user-driven properties and functions.

Therefore we aim to develop a new synthetic chemistry and engineering platform for the discovery of molecules, clusters and nanomaterials using an integrated hybrid chemo-robotic system integrating wetware (chemical reagents), hardware (reactors and sensors) and software (intelligent algorithms). By 'digital' programming it will be possible to optimise / change the course of the wetware as a function of the properties measured using algorithms controlled using a software system utilising the expertise of a team of chemists, electrical engineers and physicists, who share the vision of integration and advanced software control of matter. The chemical inputs will be based upon the assembly of molecular metal oxides (polyoxometalates) with well-defined physical properties using a computer controlled reaction system enabling closed loop chemical synthesis and discovery for the first time. The overall system will target new types of catalytically and electronically active materials with radically new properties via the chemical platform choosing from a Universal Building Block Library (UBBL) approach that links properties of the building blocks with emergent properties of the resulting clusters and materials. The hardware will be built from affordable customisable liquid handling robots, 3D printed reactionware, programmable milli-fluidics as well as linear, networked, and arrayed flow systems with a range of bespoke (CMOS based redox camera / ion sensitive arrays) and off the shelf sensor systems (pH, UV, Raman, mass spectrometry). Targeted properties include photochemical, electrochemical, and catalytically active molecules and materials defined by end-users that will allow us to develop algorithms for the discovery and scale-up of new clusters etc.

This programme is supported by a number of partners with support of around £1.9 M in cash, £0.9 M in kind with support from GSK, Unilever, FTDICHIP, ACAL Energy, CMAC, and also with support from the University of Glasgow who will invest ca. £0.5 M equipment funds and 4 PhD students demonstrating a very strong commitment adding value to the EPSRC investment.

This Programme will develop the fundamental underpinning research in the area of digital synthesis. Scientifically, we will tackle the challenges of constructing the building block library, robotic assembler, sensors, algorithms, to give an integrated platform for the property-driven assembly of new molecules and materials. This will be tackled by the assembled diverse team at Glasgow and augmented by our many collaborative and consortia links so that digital synthesis will have impact across the community in both science and technology, in addition to the potential impact of the platform and the discovered materials themselves.

Initial impact will be within the academic community, for whom our development of new methodologies, advanced experimental and robotic techniques and, in essence, a whole new platform for the discovery of classes of functional materials will be of high value and interest. Without a doubt our early stage development within the Programme are at the fundamental end of our proposed range of research investigations, so this academic impact is likely to accrue very early in the Programme. Conceptually and practically, our harnessing of the untapped potential the digital synthesis platform, especially regarding the property-driven-algorithm-driven discovery of new compounds is moving onto new ground, and we expect this to influence the thinking and approach across the science disciplines, moving beyond chemists to physicists, materials scientists, engineers including computer science. Our Programme maps heavily onto important signposted (Directed Assembly, Frontier Manufacturing) and Grand Challenge areas (Healthcare (sensing, optics), Energy (batteries, supercapacitors), Environment (remediation, gas separation), Manufacturing (new materials, closed loop discovery and synthesis to manufacturing) and Global Security (sensing) and so will help the academic community in engaging with these Challenges as well as autonomous systems and big data.

Harnessing the power of digital synthesis is unprecedented, and the use of such a radical approach to functionality will have potentially massive applied impacts in the medium to longer term. We have a range of multinational and SME companies as project partners who are interested in applying the platform to their own problems e.g. in redox catalysis, fine chemicals, batteries, sensing and control as well as helping 'app' chemical synthesis into software. We will make leading-edge developments in an area where the UK is the potential world-leader and deliver real applications that will cement this - making UK the port-of-call for potential investment in basic R&D in digital synthesis.