I  develop and apply a variety of computational techniques to study properties of materials and their interfaces, ranging from minerals to soft matter.


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Amino acids and Peptides Intercalated by LDH
Amino Acids and Peptides Intercalated by LDH, from Erastova et al, NatureComm


With aid of computer modeling, I provide molecular-level insights for systems ranging from polymers to minerals. I focus on studying the dynamics within the materials, state transitions, as well as their properties and interfaces.

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 software development.



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Valentina’s research strongly focuses on the use and development of computational techniques to model materials, minerals, phase transitions and interactions at interfaces. She has worked across disciplines, in particular, chemistry, material science and geology.






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CC054035_IFC_PUBLICITYJornal Articles:


  • V Erastova*K Ruengkajorn*, JC Buffet, HC Greenwell & D O’Hare, “Aqueous Immiscible Layered Double Hydroxides: Synthesis, Characterisation and Molecular Dynamics Simulation”, ChemComm (COVER by V Erastova)



  • V Erastova, MT Degiacomi, DG Fraser & HC Greenwell. “Mineral Surface Chemistry Control for Origin of Prebiotic Peptides”, Nature Communications
  • S Tian, V Erastova, S Lu, HC Greenwell, T Underwood, H Xue, F Zeng, G Chen & C Wu.Understanding model crude oil component interactions at kaolinite silicate and aluminol surfaces: towards improved shale oil recovery”, Energy and Fuels
  • V Erastova, MT Degiacomi, D O’Hare & HC Greenwell#. “Understanding Surface Interactions in Aqueous Miscible Organic Solvent Treated Layered Double Hydroxides” RSC Advances



  • T Underwood, V Erastova & HC Greenwell. “Clay adsorption at smectite clay mineral surface” Clays and Clay Minerals
  • V Erastova*, MT Degiacomi*, & MR Wilson. “Easy creation of polymeric systems for molecular dynamics with Assemble!” Computer Physics Communications
  • V Erastova*, B Grégoire*, DL Geatches, SJ Clark, HC Greenwell & DG Fraser. “Insights into the Behaviour of Biomolecules on the Early Earth: The Concentration of Aspartate by Layered Double Hydroxide Minerals” Geochimica et Cosmochimica Acta
  • T Underwood, V Erastova & HC Greenwell. “Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces” The Journal of Physical Chemistry C



  • T Underwood, V Erastova, P Cubillas and HC Greenwell. “Molecular Dynamic Simulations of Montmorillonite-Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery” The Journal of Physical Chemistry C

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What do origins of life, oil extraction, and high surface materials have in common?

In a presentation, entitled “Computational Chemistry as a Time-Traveller’s Tool”, Valentina discusses how her molecular modeling techniques allow studying phenomena that occurred millions of years ago, that lead to the transition from geo- to biochemistry. She then demonstrates how the same methods, used to address fundamental questions, can also be applied to today’s problems of industrial interest, … Continue reading What do origins of life, oil extraction, and high surface materials have in common?

Palatinate challenge

Palatinate (noun; British; origin mid-19th century) – a light purple or lavender colour, as used in certain ceremonial robes of the University and City of Durham, and later also in sporting outfits. (Oxford English Dictionary). Pantone: 255C CMYK: 51, 91, 0, 34 RGB: 126, 49, 123 Hex: 7E317B   Durham University Computational Chemistry community has … Continue reading Palatinate challenge