Consultancy and collaborative R&D
I provide consultancy and collaborative R&D in molecular-level modelling to support materials design, formulation and process-relevant questions across energy, environment and advanced materials. Using atomistic simulation, HPC and data-driven workflows, I help partners understand how molecules adsorb, move and interact in complex porous materials and at interfaces. My main expertise is in clay minerals, biochar and other carbon materials, and organic–mineral interfaces.
I have experience of industry-funded and knowledge-transfer research through projects with Infineum (diesel crystallisation and cold-flow additives), Procter & Gamble (mixing and separation in polymer systems), and Siam Cement Group/Oxford (hydroxide surfaces for catalytic reactions). More recent applications include sustainable materials, contaminant capture, shale and subsurface systems, H2 storage, and modelling relevant to nuclear waste management. I also develop open-source tools such as ClayCode and DynDen, and can support partners with predictive modelling, interpretation of experimental data, and bespoke computational workflows.
Bespoke training
I design and deliver hands-on training in computational chemistry and molecular simulation, from half-day workshops through to intensive one- and two-week programmes. This suits industrial R&D teams adopting simulation, experimental groups wanting to interpret their own data computationally, and individual researchers transitioning into modelling.
Training is developed rather than repackaged. Over 15 years I have built teaching material spanning undergraduate curriculum design through to postgraduate and professional short courses, so content is properly scaffolded for the audience’s starting point. Recent invited teaching includes the MSSE Hub, the Winter School on Computational Chemistry, and the International Biochar Initiative Graduate Lecture Series. Selected materials are openly available through my group’s GitHub (github.com/Erastova-group), including ClayCode and our biochar model-building workflows.
Enquiries
All consultancies are undertaken through the University of Edinburgh’s commercial liaison company, Edinburgh Innovations (EI). Please contact Cameron Chalmers with enquiries.