I develop and apply a variety of computational techniques to study properties of materials and their interfaces, ranging 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.
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.
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 list, COVER by V Erastova)
Our work on prebiotic peptide formation under early Earth conditions is featured in Nature Communications’ “Early Earth Collection”. Editorial by Julia Eckhoff:
Today I was invited to present my work at The Centre for Resources and Earth Energy Systems, CeREES, as part of their seminar series. I discussed the versatility molecular modelling offers: whether the emergence of protobiomolecules, delamination of layered materials or enhanced oil recovery, all these processes are driven by the molecular interactions at the interface. … Continue reading Seminar at The Centre for Resources and Earth Energy Systems