Use and development of molecular modelling techniques for the study of minerals, materials and interactions at their interfaces


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Amino acids and Peptides Intercalated by LDH
Amino Acids and Peptides Intercalated by LDH, from Erastova et al, NatureComm

With the aid of computer modelling, we provide molecular-level insights for systems ranging from polymers to minerals. Our focus is on the dynamics within the minerals and solids, state transitions, and the interfacial phenomenon.

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 always a pinch of software development




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Dr Valentina Erastova Chancellor’s Fellow

More information and contact details here


Rosie Wood – E4 DTP PhD Student (since 2020)

I am a PhD student working on the molecular modelling of biochars. The goal of my research is to better understand the interfacial interactions of biochars and ultimately offer insights into how to improve their performance as adsorbents in water treatment. I did my undergraduate degree in chemistry at the University of Bristol and, as part of the E4 DTP, I will be taking courses across many different areas of environmental science.

Hannah Pollak – PhD Student (since 2021)

In my PhD project I am studying interactions between clays and organic pollutants such as pharmaceuticals. I am using molecular modelling techniques in order to gain atomic-level understanding about retention and release of contaminants by minerals in soils. These insights should enable the design of effective materials to be used in drug pollution remediation.

During my bachelor’s studies in chemistry, and my master’s studies in theoretical chemistry and computational modelling I focused on the experimental and theoretical study of biological systems. I believe that my expertise in these fields provides me with a good foundation for my current research.


Eoin Kearney – MChem student (2020/21)

Eoin has done his MChem research project in the group. Over this summer he has joined us to study ices at the extraterrestrial extreme environments. Currently, Eoin is testing a large number of polarisable force fields for their reliability in modelling forms of six types of ice found in space.

Kacper Patej – Summer Student (2021)

Kacper is a third-year undergraduate student at the School of Chemistry at the University of Edinburgh. Kacper was awarded a prestigious Carnegie Trust Vacation Scholarship for his project titled ‘In search of interstellar glycine – characterisation of spectroscopic properties under extreme conditions via computational simulation‘. Kacper will be working between our group and In Silico Photochemistry Group of Basile Curchod at Durham University, bringing together molecular dynamics and quantum chemical calculations.

Sarah Stewart – Summer Student (2021)

Sarah is an undergraduate student at the end of her 3rd year of MChem degree at the University of Edinburgh and has won Afton Chemical Summer Internship to join our group. Sarah is working with Hannah studying interactions between glycine and Martian clays.

Szymon Kosc – Summer Student (2021)

Szymon is finishing his 3rd year of chemistry undergraduate degree and joined our group with the EPSRC Vacation Scholarship. Szymon is working with Rosie testing the models of biochar adsorption materials for the uptake of pharmaceutical pollutants.

Ioana Papa – Summer Student (2021)

Ioana has just completed her second year of degree in chemistry at the UoE and was awarded extremely competitive Undergraduate Research Bursary by the Royal Society of Chemistry for her project with the title ‘Prebiotic Molecules of Icy Moons: Molecular Modelling for Characterisation of Interactions in the Extreme Environments’. Ioana has joined forces with Eoin, together looking at the galactic ices.

Benjamin Carpenter – Summer Student (2021)

Ben is at the fourth year of computational physics degree at the University of Edinburgh, and have joined our group on the E4 Research Experience Placement and working with Hannah on the development of analysis tools for quantification of adsorption/desorption dynamics on mineral surfaces.

Boyang Wang – PGT project student (summer 2021)

Visiting the Group

Our group is a host for HPC-EuropaPan-European Research Infrastructure on High-Performance Computing. If you are interested in a collaboration, please get in touch with Valentina about EPCC visit through the Transnational Access Program.

Joining the Group

If you are interested in joining the group as a PostDoc, PhD, Masters or an Intern for more details and funding opportunities see here.

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Scientist Next Door

Our project Scientist Next Door ( is there to build communities and enhance interactions between school children and academics!

The COVID-19 lockdowns are implemented in over 160 countries (March 2020), and so nearly 90% of the world’s student population is affected. This impact is not is on children’s education, as well as socialisation, removing valuable learning through activities.

While it is a difficult situation, we see it gives us a unique opportunity to reach out to communities we never did before – our neighbours! We hope through this project to share our passion and help bring up this new generation of fantastic scientists!

During the lockdown, we will hold group video calls with families and discuss thing we find interesting, share ideas and resources.

We have called this project Scientist Next Door, as we think after the lockdown is over, it would be great to meet in person your neighbouring scientists!

You can learn more about scientists participating in this project here. And if you are a scientist and would like to join us, contact Valentina.

And for now, stay home, stay safe, look after yourselves and loved ones and join the forum and the upcoming video calls.

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NERC Research Experience Placements this Summer

We are looking for a motivated UG student from the UK university to join our group with the NERC funded placement. Bringing Atomic-level insights to Caesium Decontamination by Clay Minerals The student will investigate the adsorption of Cs-137 onto montmorillonite and vermiculite clays at atomic-level resolution. They will use molecular dynamics (MD) simulations, a theoretical … Continue reading NERC Research Experience Placements this Summer