Dr Valentina Erastova
(email at firstname.lastname@example.org)
I use and develop a variety of computational techniques to elucidate the properties of materials and their interfaces, from minerals to soft matter.
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.
Practical simulations for molecules and materials.
Material is available at www.erastova.xyz/teaching(12 hours/year.)
- Erastova, Valentina (2013). Molecular simulation studies of diesel and diesel additives. PhD.
- Ruengkajorn, Kanittika, Erastova, Valentina, Buffet, Jean-Charles, Greenwell, H. Chris & O'Hare, Dermot (2018). Aqueous Immiscible Layered Double Hydroxides: Synthesis, Characterisation and Molecular Dynamics Simulation. Chemical Communications
- Tian, Shansi, Erastova, Valentina, Lu, Shuangfang, Greenwell, Hugh Christopher, Underwood, Thomas, Xue, Haitao, Zeng, Fang, Chen, Guohui, Wu, Chunzheng & Zhao, Rixin (2018). Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces: towards improved understanding of shale oil recovery. Energy & Fuels 32(2): 1155-1165.
- Erastova, Valentina, Degiacomi, Matteo T., Fraser, Donald & Greenwell, H. Chris (2017). Mineral Surface Chemistry Control for Origin of Prebiotic Peptides. Nature Communications 8: 2033.
- Erastova, Valentina, Degiacomi, Matteo T., O'Hare, Dermot & Greenwell, H. Chris (2017). Understanding surface interactions in aqueous miscible organic solvent treated layered double hydroxides. RSC Advances 7(9): 5076-5083.
- Degiacomi, M.T., Erastova, V. & Wilson, M.R. (2016). Easy creation of polymeric systems for molecular dynamics with Assemble!. Computer Physics Communications 202: 304-309.
- Grégoire, Brian, Erastova, Valentina, Geatches, Dawn L., Clark, Stewart J., Greenwell, H. Christopher & Fraser, Donald G. (2016). Insights into the Behaviour of Biomolecules on the Early Earth: The Concentration of Aspartate by Layered Double Hydroxide Minerals. Geochimica et Cosmochimica Acta 176: 239-258.
- 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.
- Underwood, T., Erastova, V. & Greenwell, H. C. (2016). Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces. The Journal of Physical Chemistry C 120(21): 11433-11449.
- Underwood, Thomas, Erastova, Valentina, Cubillas, Pablo & 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.
- Erastova, Valenitna, Rodríguez-Otero, Jesús Cabaleiro-Lago, Enrique M. & Peña-Gallego, Ángeles (2011). A computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phase. Journal of Molecular Modeling 17(1): 21.