I use and develop a variety of computational techniques to elucidate the 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


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 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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Jornal Articles:


  • V Erastova*#, K Ruengkajorn*, JC Buffet, HC Greenwell# and D O’Hare#, ChemComm (*co-first and #corresponding authors)



  • V Erastova#, MT Degiacomi, DG Fraser & HC Greenwell#. “Mineral Surface Chemistry Control for Origin of Prebiotic Peptides”, Nature Communications (#corresponding authors)
  • 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, 7.9 (2017): 5076-5083 (#corresponding authors)



  • T Underwood, V Erastova & HC Greenwell. “Clay adsorption at smectite clay mineral surface” Clays and Clay Minerals, 64.4 (2016): 472-487
  • V Erastova*#, MT Degiacomi*#, & MR Wilson. “Easy creation of polymeric systems for molecular dynamics with Assemble!” Computer Physics Communications, 202 (2016): 304-309 (*co-first and #corresponding authors)
  • 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, 176 (2016): 239-258 (*co-first authors)
  • T Underwood, V Erastova & HC Greenwell. “Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces” The Journal of Physical Chemistry C, 120.21 (2016): 11433-11449



  • 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, 119.13 (2015): 7282-7294

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