Dr Valentina Erastova

Senior Lecturer

  • Erastova, V., Degiacomi, M. T., Fraser, D. G., & Greenwell, H. C. (2017). Mineral surface chemistry control for origin of prebiotic peptides. Nature Communications, 8(1), 2033. DOI:10.1038/S41467-017-02248-Y
  • Underwood, T., Erastova, V., Cubillas, P., & Greenwell, H. C. (2015). Molecular dynamic simulations of montmorillonite–organic interactions under varying salinity: an insight into enhanced oil recovery. The Journal of Physical Chemistry C, 119(13), 7282-7294. DOI:10.1021/ACS.JPCC.5B00555
  • Underwood, T., Erastova, V., & Greenwell, H. C. (2016). Ion adsorption at clay-mineral surfaces: the Hofmeister series for hydrated smectite minerals. Clays and Clay Minerals, 64(4), 472-487.DOI:10.1346/CCMN.2016.0640310
  • Ruengkajorn, K., Erastova, V., Buffet, J. C., Greenwell, H. C., & O'Hare, D. (2018). Aqueous immiscible layered double hydroxides: synthesis, characterisation and molecular dynamics simulation. Chemical Communications, 54(35), 4394-4397. DOI: 10.1039/C8CC00528A

Expertise: computational chemistry; molecular modelling; molecular dynamics; atomistic simulation; high-performance computing (HPC); data-driven modelling; interfacial chemistry; adsorption; porous materials; nanoporous materials; soft matter; formulations; polymeric systems; clay minerals; layered materials; biochar; carbon materials; organic-mineral interactions; confined fluids; pollutant capture; soil-contaminant interactions; hydrocarbon behaviour in shale nanopores; subsurface hydrogen storage; caprock integrity; oxide surfaces; catalyst surfaces; sustainable materials design; environmental remediation; nuclear waste management; open-source scientific software

Sectors: AI & Data Modelling, Advanced Materials, Catalysis, Synthesis & Manufacture, Environment & Sustainability, Energy, Healthcare, Analysis

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, bespoke computational workflows, and training in computational chemistry methods.

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