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




Continue reading “Research”

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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 (since 2020)

I’m Belfast-born final year MChem student. I am interested in sustainable materials. My project involves the use of molecular dynamics simulations to examine the interactions of radioactive materials with clay.

Karolina Zieba – BSc student (since 2020)

I am a 4th year Chemistry BSc student interested in sustainable chemistry and science policy. My background in coding is limited to high school classes, but I am happy to see chemistry education modernise to include computational chemistry modules. I hope to work on the policy side of science and society after completing a relevent MSc programme. Specifically, I would love to work as a  policy advisor or a researcher for a think tank or a government sector. I’m also the proud pet parent of a snake called Snooper and a squad of freshwater tropical fish. I’m currently training to be a yoga instructor and on the weekends you might find me sewing or embroidering like the old lady that I am. (Pronouns: she/her)


Jacob Streat – BSc student (since 2020)

I am from Land’s End in Cornwall and now on my 4th year chemistry. I am interested in medicinal and sustainable chemistry, specifically the regulation of pharmaceuticals as they are released into the environment. The condition of the oceans, and the environment as a whole is very important to me and I hope this project will allow me to contribute in some small way. Outside of chemistry degree, I spend my time participating in sports such as rugby, football, snow sports and surfing at the university. I try and spend most of my time in the water/ on the beach.

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

2 fully-funded PhD positions for 2021 via E4 DTP, application deadline 7th Jan 2021, open to UK/EU/International students, see here for details.

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

Continue reading “Group”
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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

2 PhD positions for 2021

2 x PhD positions (click on the titles for further details): Design of Biochar for Sequestration of Emergent Pollutants Weathering of Clays under Extreme Conditions: Implications for the Biosphere and Extraterrestrial Environments Deadline: 7th January 2021, 12 noon To apply follow the link  Funding & Eligibility: The studentship is fully-funded for 42 month, incl. home/international fees, research … Continue reading 2 PhD positions for 2021