ScienceSeptember 7, 2021

🔋 Student Spotlight: Joe

Li-ion Battery Electrolytes and Electrodes 12 Months of Modelling Dynamics and Properties…
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Li-ion Battery Electrolytes and Electrodes

12 Months of Modelling Dynamics and Properties

This October Joe Abbott of BIOVIA’s Cambridge Office will complete a productive 12-month internship as a software developer with BIOVIA’s Quantum Mechanics group.

Multiple COVID-19 lockdowns have turned this year into a peculiar experience of working remotely, and even contracting and recovering from COVID himself. Thankfully, he persevered.

Persevered and succeeded. In fact, according to Victor Milman, Senior Fellow, BIOVIA Science Council:

There is valuable software coming out of Joe’s work, as well as a presentation at an international conference and a scientific paper in the works.

Ironically, it seems only fitting that this highly energized scientist at the beginning of his career has spent 12 months working on battery-related projects.

Joe graduated from the University of Bristol in the summer of 2020 with an MSci in Chemistry with Study Abroad. He wrote his Master’s thesis on Quantum Dynamics of Bath Influenced Excitonic Energy Transfer in Photosynthetic Pigment-Protein Complexes. It won two best Master’s project prizes.

He spent his third year abroad at the University of Washington in Seattle. Here he learned coding with an emphasis on software and data science for scientific research. He worked on many interesting and diverse projects, from predicting insulin expression in yeast using neural networks to probing spectroscopic signatures of doped nanodiamonds. He also took intensive classes in quantum and computational chemistry.

The Beginning

After returning to the UK, he spent the summer developing scientific software at the particle accelerator at the Harwell science campus. Then he completed his Master’s thesis on quantum dynamic models of light harvesting in green sulfur bacteria. By then he was sold on the power and versatility of computational science and ready for a new challenge!

He saw the posting for a battery modelling internship at BIOVIA and he knew that it would be the perfect opportunity to extend his skills in theoretical chemistry and software engineering. When interviewing for the position, Joe learned about the scale and impact of BIOVIA’s R&D team.

He was very excited about the prospect of building innovative and practical modelling solutions:

Being interested in clean energy, I knew that battery research would be rewarding, especially now with batteries playing a critical role in reducing our reliance on fossil fuels.

SEI with BIOVIA Materials Studio

Ageing of lithium-ion batteries (LIBs)—the process by which battery performance reduces over time—is an active area of research today.

Degradation of the liquid electrolyte, a mixture of solvents, salts and additives on the surface of the battery anode forms a structure called the solid electrolyte interphase (SEI). This deterioration consumes lithium that would otherwise be able to carry charge, causing capacity fade and contributing to battery ageing.

The SEI is a microscopic structure formed by a complex cascade of many competing chemical and electrochemical reactions on the atomic scale. Computational simulations of SEI growth advance the development of high-performance LIBs by supporting important workflows in electrolyte design and optimization.

Joe explains:

My first project at BIOVIA focused on integrating reactive steps into classical simulations in BIOVIA Materials Studio. I started with developing a generalized tool that executes virtual reactions. I then wrote an algorithm that integrates this tool, controlling a procedure of reaction sampling, virtual reactions and molecular dynamics.


Finally, I would like to thank Felix Hanke and Victor Milman of the BIOVIA Science Council for mentoring and challenging me during my internship, as well as many others at BIOVIA for their help and support.

Booster Effect

My experience at BIOVIA increased my confidence about the next step in my career—tackling a PhD with lots of practical, hands-on experience under my belt.

Materials Studio Capabilities

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