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.
V Erastova*✉, K Ruengkajorn*, JC Buffet, HC Greenwell & D O’Hare, “Aqueous Immiscible Layered Double Hydroxides: Synthesis, Characterisation and Molecular Dynamics Simulation”, ChemComm (COVER by V Erastova)
In a presentation, entitled “Computational Chemistry as a Time-Traveller’s Tool”, Valentina discusses how her molecular modeling techniques allow studying phenomena that occurred millions of years ago, that lead to the transition from geo- to biochemistry. She then demonstrates how the same methods, used to address fundamental questions, can also be applied to today’s problems of industrial interest, … Continue reading What do origins of life, oil extraction, and high surface materials have in common?
Palatinate (noun; British; origin mid-19th century) – a light purple or lavender colour, as used in certain ceremonial robes of the University and City of Durham, and later also in sporting outfits. (Oxford English Dictionary). Pantone: 255C CMYK: 51, 91, 0, 34 RGB: 126, 49, 123 Hex: 7E317B Durham University Computational Chemistry community has … Continue reading Palatinate challenge