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Jacob M. Dean

About me

Second year computational chemistry PhD student at the University of Bath

Supervised by Dr. Benjamin J. Morgan

It is no secret that society needs to alleviate its dependancy on fossil fuels. In order to accelerate the electrification of our society a significant step in energy storage technology needs to be made. In theory all solid state batteries have the potential to have improved energy densities, operating lifetimes, and safety profiles compared to conventional battery technologies. All solid state batteries are not yet in commercially use, and further research needs to be conducted before they can make the jump to a commercially viable product.

The solid state electrolyte used in all solid state batteries is inherantly polycrystalline and therefore there exist grain boundaries in these structures. Grain boundaries are regions where the crystal structure is locally distorted. This distortion is thought to significantly affect the performance of these materials.

My PhD project is titled "From atomistic to continuum models of interfaces in Li-ion batteries" and funded by The Faraday Institution . This involves the computational modelling of grain boundaries and interfaces in solid state electrolytes. Current methods of modelling the affect of grain boundaries in solid electrolytes are based on Poisson-Boltzmann theory, which only considers systems where the defect mole fraction of defects is in the dilute limit. Defects in solid electrolytes are usually outside of this limit. Therefore my project focuses specifically on developing new models that can progress current Poisson-Boltzmann theory by investigating the affect of defect interactions in solid electrolytes. This will hopefully allow the appropriate modelling of solid state electrolytes and give indications on the true affect of grain boundaries in prospective solid state materials. These insights could help highlight optimal synthesis conditions for solid electrolytes in order to engineer the most preferable grain boundaries in these materials. Consequently, improving their performance and commercial viability.

Academic background

I graduated from the University of Durham in summer 2018 with a First Class (Hons) MSci Natural Sciences degree. In this degree I studied Chemistry and Mathematics, where in later years I focused my studies on computational chemistry and quantum mechanics.


PhD related work

Posters presented

RSC Solid state chemistry group meeting (University College London, 17-18 December 2018): Combined DFT and Semi-Continuum Modelling of Space Charge Regions in Li3OCl Solid Electrolytes

Bolland Symposium 2019 (University of Bath, 19 June 2019): Density Functional Theory Calculations of Defects in the Li3OCl Solid Electrolyte

Non-PhD related work


As part of The Faraday Institution's first cohort of PhD students I have been able to participate in numerous outreach events. These have included:


Tutorial resources

Open hours: Tuesdays 13:15-14:15   Office: 1South 0.16

Tutorial resources for the University of Bath module "From molecules to materials (CH10137/38)" can be found below.

I have created a set of notes that are intended to supplement/summarise the course materials. I repeat, they are supplementary and should not be the only resource you use. It is important that come the examination you know all of the material on the course, not just the material included in these supplementary/summary notes. These notes are not complete, nor are they official University of Bath resources.

The notes can be accessed via my github page.

© Jacob M. Dean, University of Bath 2019. The supplementary/summary notes that I produce are exclusively for eductional purposes at the University of Bath and are to be used for personal study only.

This basically means that I am happy for you to read the notes that I produce. However, the notes are for personal use only. You may not claim intellectual rights to them, nor can you upload them elsewhere.

I Demonstrate for

General practical chemistry (computational)- CH10193 (ran by Dr. Fiona Dickinson)

Resources for CH10193 are here:

Global and local variables


Why am I learning python?

Why and when to restart the kernel

The minimize function

Topics in computational chemistry - CH40208 (ran by Dr. Benjamin J. Morgan and Dr. Andrew R. McCluskey)

Department of Chemistry, University of Bath, UK
Email: j.m.dean@bath.ac.uk
LinkedIn: https://uk.linkedin.com/in/jacob-dean-0662a515b
GitHub: https://github.com/j-m-dean