Research Interests

Our research is driven by the ‘Rerum Cognoscere Causas’ motto; once we understand the molecular-level phenomena that dictate macroscopic outcomes, we can design materials and processes to optimize the application of interest.

Our group combines advanced multi-scale simulations (including electronic structure calculations, atomistic molecular dynamics and Monte Carlo simulations, and coarse-grained dissipative particle dynamics) with emerging computational approaches (e.g., stochastic kinetic Monte Carlo methods, machine learning and transfer learning). Our lab has access to massive computational environments (Legion, NERSC, OSCER, ARChER). We established a network of talented international collaborators to achieve the synergism between experiments and theory we believe is necessary to secure scientific progress in all technological areas of current societal importance. We thrive to establish and maintain an active network of collaborations with industry, to directly translate our results to positive impact.

We select problems to address inspired by the motto ‘Ex Scientia Solutio’ and by the Greek mythological figure Demeter, the goddess of harvest and grain. The approach is schematically represented by this following figure:

Areas of current active research interest in the group are:

In-silico design of chemical additives, aided by molecular modelling and machine learning: (a) supported by one EPSRC-NSF grant in collaboration with Prof. C. Koh at the Colorado School of Mines and Dr M. Stamatakis at UCL, we are investigating mechanisms by which surfactants control the aggregation of hydrates in pipelines – the project has led to publications, one patent, and industrial contacts; (b) supported by one EPSRC grant in collaboration with Prof. P. Angeli at UCL and with industrial partner Innospec, we are identifying the mechanisms by which surfactants control emulsion stability, wetting and adhesion in the presence of pesticides – the project will optimize the formulations towards reducing the environmental impact of agriculture; (c) supported by a donor and by a EPSRC DTP studentship, we are designing chemical additives to stabilize CO2 hydrates to enable a new technology for carbon capture and transport – the project has already allowed us to make contacts with major chemicals and energy companies.

In-silico design of processes for reducing the environmental impact of the energy sector: supported by several industrial partners (e.g., BP, Chevron, JM), we are identifying the molecular mechanisms responsible for important problems encountered by the sector in their day-to-day activities. Once the sources of the problems are identified, solutions will be proposed. Problems of interest include particle agglomeration, structure-transport relations in porous media, rheology, materials reliability and other. More details cannot be disclosed because of confidentiality.

Management of the environmental contamination due to microplastics and antibiotics via a holistic approach that takes into consideration sources, transport, removal and fate of the contaminants. Of particular interest are the negative synergisms between antibiotics and microplastics, both in the open environmenta and within wastewater treatment plants, which could lead to the proliferation of antibiotic resistant microorganisms. An international team has been assembled to tackle this problem; we are currently pursuing various funding routes to support the project.

Net Negative in the Energy Industry: an implementation of the ‘circular economy’ concept to support the energy industry in its transition to net zero first, and then net neutral. This effort combines multi-scale simulations as well as life cycle assessment quantification of possible alternatives. A dialogue is ongoing with major energy companies.

We are interested in pedagogical research, to identify teaching approaches that are effective in blended delivery approaches, and to identify what motivate students from various socio-economical backgrounds to thrive for success. We have been awarded a grant from the Royal Society of Chemistry, Diversity Fund, to organize a workshop on ‘All Working Lives: An Inclusive Dialogue’ to identify successful procedures to promote diversity and inclusiveness. Building on recent success with the MSc programme in ‘Global Management of Natural Resources’, we seek to identify teaching programmes that enable recent graduates and early- to mid-career professionals to acquire multi-disciplinary knowledge on topics relevant for the transformation of the industrial sector towards achieving a more sustainable society. This includes Executive Programmes and Short Courses on advanced topics, potentially delivered remotely.