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)
This week I have been invited to Subatech, IMT Atlantique by Prof Andrey Kalinichev. It was a great opportunity to meet the group, discuss science and work together on some challenging clay systems! Really enjoyed this trip!
I am humbled to receive this year’s Institute of Physics BRSG Founder’s Prize for the presentation of my methodology, coupling MD and ssNMR, to rationalise dynamics in solids. The prize is in memory of the late Professor E R Andrew, founder of British Radiofrequency Spectroscopy Group. Prof Andrew was a pioneer of magic angle spinning and … Continue reading BRSG Founder’s Prize