The digital chemistry subgroup is focused on combining the use of automated feedback mechanisms, algorithmic control of chemistry and the use of robotic systems with real time reaction monitoring to enable the exploration of chemical systems which lie on a parameter “knife-edge” where stochastic effects can have large influence in the outcome of reaction networks. The Integrated Robotic platforms developed in the Cronin Digital Chemistry subgroup will enable the exploitation of chemical approaches where the sensitivity to initial conditions is prohibitive of traditional methods resulting in the discovery and reproducible of key products and methodologies.
In the hybrids subgroups we have a wide range of projects that are primarily, but not exclusively, related to inorganic chemistry. The expertise in the group ranges from purely synthetic organic or inorganic chemists to biochemists, electrochemists, and theoretical chemists.
We meet every two months to discuss our progress and technical problems, and to create synergies and collaborations.
Research under the Inorganic Biology theme aims to put together a toolbox of materials which are either fully inorganic or have inorganic components; molecular metal oxides, hybrid-functionalised polyoxometalates and coordination compounds, which allows us to construct pre-designed complex chemical systems that have emergent properties, i.e. properties pertaining to the overall system rather than just its components. Key questions and topics that we are considering include:
- What roles could minerals and mineral surfaces have played in the origin of life?
- Self-growing microtubes and membrane architectures based on metal oxide species.
- What is the most complex that an inorganic material can be, and can it reach complexity levels found in some organic molecules of biological origin?
- Can inorganic systems be generated of comparable complexity / unit persistence to extant life forms?
- Can non-random distributions of aggregated products be consistently extracted from mixtures of small starting materials by exerting small external biases on the whole system.
The Molecular subgroup is focussed on the discovery and characterisation of new functional molecules consisting of redox active organic ligands, non-metal oxide templates and transition metal centres. Inorganic clusters represented by polyoxometalates having the potentials for use as water oxidation catalyst, electronics and energy storage materials (batteries) are the main research topic. Rational molecular design, innovative synthesis strategy and methods, advanced detection and characterisation techniques are employed in within our world-leading role in this area of research.
Exploring the Assembly of Artificial Life: A huge amount of research has focused on determining and understanding Life's origin, and how the building blocks of modern biology may have arisen. Realising that the origin of extant life on Earth can probably never be known, and that proto-life may have used very different chemical toolkit, we focus on an unbiased bottom-up approach to artificial life. We aim to tackle the problem from the point of view of complexification and information transmission in chemical networks, using automation to traverse reaction parameter space and looking for life-like properties such as compartmentalisation, information processing and ‘self’ persistence.
Creating a Chemical Computer: Computations at the molecular level have been demonstrated in any number of different ways. However, building a truly addressable device that uses chemical reactions for unconventional computation with defined inputs and outputs is extremely challenging. We are working on chemical computers capable of encoding, logic and parallel computation using a combination of arrays of droplets, hybrid materials and nonlinear chemistry.
Elucidating the Fundamentals of Information Theory in Chemistry: We are determining the information content in chemistry, breaking down the arrangements of atoms and bonds in molecular structure with algorithms to determine the minimum number of unique linkages that are needed to assemble complex structures. Not only is this ‘pathway assembly’ a metric for the information inherently stored in a molecular structure, but it can also be define a threshold above which molecules could only have been produced by the complex biochemistries of life. Thus, the information content in molecular structures can, and will, be used to search for life in unexpected places on this planet and beyond.
Digitization of Chemistry
The Digitisation of Chemistry / Self-Assembly: We are developing a suite of automated reactors and components, driven by a universal chemical programming language, to allow complex synthetic procedures to be completed by a robotic platform, removing the need for human intervention and increasing repeatability. We are also using advanced machine learning and on-line analytics to discover new reactivity much more efficiently than was previously possible. The accessibility of rapid prototyping and automation have allowed the concept to be ported into single-use ‘cartridges’ making advanced organic synthesis possible without the need for a laboratory.
Artificial Life and Complexity
The Artificial Life and Complexity team deals with the emergence of complexity from reaction systems of simple building blocks. Our overarching goal is to understand how life-like systems can be made in the lab and how we can tell when that's been achieved (What is life? How can we measure that experimentally?).
We have several projects encompassing both experiment and theory. In experiments, we observe the actions of small biases / influences on recursive experiments involving mixtures of simple small molecules or specific building-blocks and monitor analytically for a transition to/emergence of a more ordered / non-random complex state. In theory, this transition / emergence is modelled in order to understand what it would ‘look like’ and what are the bounds of what might be considered life.
The chemical robotics team studies how robots and artificial intelligence (AI) could become tools for the exploration of complex physicochemical systems. Such systems can hardly be simulated in practical times and experiments must thus be performed on the real system – raising a number of interesting challenges. We take inspiration from the field of developmental robotics, with concepts such as goal babbling, intrinsic motivation, and maturational constraint, and apply them to the exploration such complex systems in the real world.
Recently, we proposed the use of robots and AI as tools to explore, discover, and optimize spatiotemporal dynamics of oil in water systems. By means of a robotic assistant – able to control composition, size, and position of droplets and video record their motion – and a genetic algorithm – able to make autonomous decision about which experiments to be performed - , we were able to explore and optimize system-level behaviour such as movement, division, and vibration.
We are now exploring the open-ended exploration of such systems and the role of the environment as an experimental variable impacting the expression of our physicochemical systems.
The Chemputer team is working on the evolution of the intersection of Chemistry and computer science. To accomplish this the different projects utilise machine learning, artificial intelligence, electronics design, fast prototyping and cutting edge engineering solutions. All these methods have seen fast development in recent years and we aim to bring them into use in chemistry to help deal with current and future challenges. We use and develop novel and ground breaking equipment and algorithms to perform chemistry and to collect data about it which we then analyse and use to further our understanding of the chemical system. We seek to integrate computer control, design and analysis with chemical work enabling chemists to ask deeper and more profound scientific questions.
The aim of the Inorganic Nanostructures team is to exploit our world-class expertise in polyoxometalate (POM) chemistry to gain a fundamental understanding of the synthesis and template-directed self-assembly of POMs in order to develop universal design principles, allowing for precise and rational control over structure. This will permit the development of new, nanostructured clusters and materials with attractive and theoretically predictable physical properties for wide ranging application in new processes and technologies.
The reactionware team is focussed on the exploitation of the unique fabrication capabilities of 3D printing to produce small-scale bespoke reactors for chemical applications. 3D printing offers control over reactor geometry, topology and composition to the chemical researcher to produce their own chemical processing cartridges designed specifically with their own chemistry in mind. This reactionware approach has been applied to synthetic approaches ranging from traditional organic synthesis to High temperature and Pressure applications, giving the opportunity to go from high throughput discovery to scale up using the same equipment. Most recently we have been developing cartridge based approaches to pharmaceutical synthesis working towards on-demand, distributed personal drug manufacturing.