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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My research focus is on the use and development of molecular modelling techniques for the study of minerals, materials and interactions at their interfaces. I have a unique multidisciplinary expertise, that allows me to bring together knowledge from theoretical and experimental chemistry, material and geosciences. I aspire for my work to foster a step-change in computational modelling, moving it from its current mostly academic usage to a tool that can directly impact society.

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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 (Referee recommended,  HOT ChemComm listCOVER by V Erastova)
  • 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, DG Fraser & HC Greenwell. “Mineral Surface Chemistry Control for Origin of Prebiotic Peptides”, Nature Communications
  • 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

Continue reading “Publications”

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