With the aid of computer modelling, we provide molecular-level insights for systems ranging from polymers to minerals. Our focus is on the dynamics within the minerals and solids, state transitions, and the interfacial phenomenon.
The applications of my research are numerous, such as abiogenetic origins of life, enhanced oil recovery, crystal formation and growth prevention, modifications of layered materials for desired functionality, soil and water pollution and remediation, separation of polymeric matrices, and always a pinch of software development
Our current research is in the following areas:
- Origins of Life
The origins of life have been the subject of much research, but fundamental questions still remain unanswered. My work is focused on the surface-supported the abiogenetic formation of proto-biomolecules in early Earth and extraterrestrial conditions.
- Enhanced Oil Recovery
EOR has become commonplace in order to maximise oil field production. My work elucidates the mechanisms behind this process with series of clay – oil simulations.
Organic molecules in the hydrated pore of clay mineral kaolinite, from Underwood et al JPCC
- Modification of Layered Minerals for Desired Functionality
Alignment of organic solvent molecules on the surface of LDH, from Erastova et al, RSC Adv Layered materials are used in a wealth of technological applications, as catalyst and supports, adsorbents, polymer additives. Many of these applications require high surfaces, that can be obtained via post-production treatment with a range of organic solvents. We collaborate with the group of Prof Dermot O’Hare in Oxford, the developers of the method, to elucidate the mechanism behind this treatment.
- Mixed Metal Oxides
MMO is a wide range of materials, often used catalysts and adsorbents. MMO are produced by time and temperature controlled calcification from LDHs, and therefore are low-order materials containing transition metals. I study their electronic structures, the effects of doping and their surface properties.
- 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 Polymers
Many of our daily products relly on polymeric systems. For instance, the shelf life of products containing adhesives is determined by rates of their component mixing and separation. These often are slow processes not tractable by atomistic, or even corse grained MD, requiring the usage of enhanced sampling techniques and additional methods.
- 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. In my work, I identify and optimise natural materials capable of adsorbing small organic pollutants.
- Methods to Describe Motions in Crystalline Materials
The applicability of molecular dynamics is limited by accessible timescales, often leading to simulations only describing static states and omitting the information on the transition rates and pathways. My work focuses on the development of methods to describe slow dynamics in solids, coupling the information to the solid-state NMR observables.
- Software Development
My work bridges many research areas. In order to port the knowledge accumulated in other disciplines, novel software is needed. I implement my methodologies into software, allowing me to perform ad hoc analyses for each system. More info….