Committed to the acceleration of research and innovation in UK industry, we have deployed quantum chemistry approaches, atomistic molecular dynamics and mesoscale simulation in industrial product design and optimisation. Our work is made possible by our experience across diverse domains such as surfactant chemistry, oils and additives, polymer blends, powders, alloys, lipids and biochemistry, complemented by our strong capabilities in various digital technologies and techniques.
Digital technologies we employ to solve chemistry and material challenges:
– Modelling and simulation
We are proud to be leaders in the simulation of material behaviours driven by interactions at very short length scales. These include mesoscale, atomistic and quantum approaches. With these capabilities, we are able to tackle process challenges not only at the micro scale but also at the the macro scale. We achieve this using our multiscale, multiphase, modelling tools that exploit methodologies like Smoothed Particle Hydrodynamics, Lattice Boltzmann and Computational Fluid Dynamics.
– Data Analytics
We develop and use a range of analysis techniques to extract insights from our models and simulations. For each project, we identify the most appropriate measures to develop bespoke solutions tailored to every challenge we address.
– Machine Learning
From generative AI for molecular design to predicting material behaviours, the Hartree Centre leverages cutting-edge AI expertise to tackle challenges in chemistry and materials science. Large Language Models also enhance our ability to extract contextual information from literature, accelerating research and supporting innovation.
– High Performance Computing
With the Hartree Centre’s advanced computing technology, we harness large-scale parallel, GPU, and quantum computing to accelerate the discovery and development of materials, drugs and other formulations.
– Software and Visualisation
We help organisations embrace a ‘digital-first’ and cloud-ready approach to R&D by developing bespoke software, advanced analytics, simulation protocols, and workflows tailored to specific challenges.
Harnessing Technology Convergence
When a single technology alone cannot provide a satisfactory solution, we combine multiple technologies to achieve better outcomes. The Hartree Centre’s expertise in advanced digital technologies enables us to harness the power of technology convergence to support industry R&D. We are continuously exploring new methods to enhance existing techniques and developing new capabilities when none exist, all while leveraging the latest advances in computational sciences.
Support for Upskilling Companies
At the Hartree Centre, we combine our technical expertise with a strong understanding of research facilities and key data sources to help companies solve industry challenges. We not only assist organisations in adopting the latest technologies but also offer training and consultancy to help teams build new skills. As a trusted gateway to the wider technology and research world, we connect businesses with cutting-edge advancements, working with experts to drive innovation and speed up R&D efforts.