Molecular modelling of natural materials and processes at their interfaces

Our research focus is on the use and development of molecular models and computational techniques for the study of processes involving natural materials, minerals and interactions at their interfaces.

We have unique multidisciplinary background, bringing together knowledge from theoretical and experimental chemistry, material and environmental sciences, geosciences and astrobiology. We aspire for our work to foster a step-change in computational modelling, ensuring that the work we do is of direct benefit to our society.

The applications of our research are vast from the origins of life,  biosignature identification, soil and water pollution remediation, nuclear waste storage, enhanced oil recovery and fuel additives, all supported through ongoing software development. 

Biochar is a remarkable material! Made from pyrolysis of biomass (byproduct of anthropogenic waste) they have been used for soil amendment, carbon deposition and, more recently, for sequestration of pollutants. With a poorly defined overall structure, semi-amorphous, comprised of a variety of chemical structures and functional groups, means that creating a representative molecular model of biochar is not a simple task. Our group has been working on developing these models, with the goal of ensuring they are available for the biochar research community. Recently, we have shared an approach to creating representative structures of biochars based on experimentally determined descriptors. We then extended this approach to integrate the control of microporosity, a key factor influencing biochar performance, into the models. 

Origins of Life

The origins of life have been the subject of much research, but fundamental questions still remain unanswered. We have a long interest in investigating the surface-supported abiogenetic formation of proto-biomolecules in early Earth and extraterrestrial conditions, as well as the preservation of potential biosignatures.

A lecture titled Computational Chemistry – Space & Time Travellers Tool delivered at the Virtual Winter School on Computational Chemistry on the 29th of January 2025. Please cite as DOI:10.5281/zenodo.14938180.

Pollution Remediation

The rise of densely populated environments brings new challenges to our society. One of many is the management and disposal of increasingly diverse pollutants. Our work aims to identify the key properties making naturally occurring materials capable of adsorbing small organic pollutants.

Biochars produced at low (450C) and high (800C) temperatures show a noticeable difference in Mn2+ uptake from solution.

Shale Oil characteristics

Enhanced oil recovery has become commonplace in order to maximise oil field production. Through our work we aim to elucidate the mechanisms behind this process and to understand the interactions within the shales.

Production of High surface materials 

Layered materials, such as graphene, clays, layered double hydroxides, can be found in a wealth of technological applications. Often, the performance of these materials depends on the accessibility of their large surfaces. The increase of the surface area is often obtained via post-production treatment with a range of organic solvents. The hunt for a perfect solvent is the focus of thousands of hours in the laboratories. Working with experimental and industrial collaborators, we use our computational pipelines to rationalise the key interactions behind specific delimitations, helping to find that perfect solvent for the material in mind.

Crystallisation in Fuels

Wax formation in petroleum impacts the ease of its transportation and use. There are numerous wax crystal inhibitors on the market, but their mode of action is still poorly understood. Multi-scale computer simulations allow elucidating mechanisms of wax formation and inhibition, guiding further development of cold flow additives.

Mixing and Separation in PolymerIC matriCes

Many of our daily products rely on polymeric systems. For instance, the shelf life of products containing adhesives is determined by the rates of their component mixing and separation. These often are slow processes not tractable by atomistic or even coarse-grained molecular dynamics, requiring the usage of enhanced sampling techniques and additional methods. While a lot of the work we have done is embargoes, to facilitate the set-up of complex polymeric systems we have developed software Assemble!