Charlotte Breakwell - PhD student (2020- present)
Charlotte Breakwell is a PhD student under the supervision of Prof Kim Jelfs, Dr Qilei Song and Prof. Anthony Kucernak. She received BSc in Chemistry at King's College London and graduated with Upper Second Class honours. She then studied for MRes in Green Chemistry in the Department of Chemistry at Imperial College London and carried out research in computational modelling of porous polymers. Afterwards, she stayed for PhD research in computational modelling of polymer membranes for energy storage applications, with funding from EPSRC ICASE PhD studentship and Shell.
Email: c.breakwell19@imperial.ac.uk
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Brief Introduction to Research
Ion exchange membranes are critical performance-governing components in a variety of electrochemical devices for electrical energy conversion and storage, such as redox flow batteries (RFBs), fuel cells, and water electrolysers. Many commercially available membranes, such as Nafion, suffer from high costs as well as a ubiquitous selectivity/permeability trade-off. Microporous materials provide a new approach towards designing ion-conductive membranes with confined and selective ion transport channels. Among them, polymers of intrinsic microporosity (PIMs) have emerged as a promising platform for designing ion-transport membranes that enable fast diffusion and ion selectivity owing to their high chain rigidity and low degree of phase separation. Recent work has shown that introduction of hydrophilic functionality by the chemical modification of PIMs generated selective membranes with fast salt ion conductivity and selectivity towards organic redox molecules.
The rational design of new ion-conductive PIMs will require a molecular-level understanding of the relationships between polymer structure and performance-governing properties. To this end, computational simulations will be invaluable in uncovering these important structure-property relationships in a low-cost and time efficient manner. Charlotte's PhD project is focused on generating molecular models of a series of new ion-conductive PIM polymers with contorted backbones with varied functional groups. Through the models, in-depth analysis of the size of water clusters and connectivity of the water channels are obtained, which are critical for understanding the ion transport mechanism. Ongoing efforts are being devoted to model the dynamic ion transport properties by applying non-equilibrium concentration gradients and electrical fields.
Publications:
Anqi Wang*, Charlotte Breakwell, Fabrizia Foglia, Rui Tan, Louie Lovell, Xiaochu Wei, Toby Wong, Naiqi Meng, Haodong Li, Andrew Seel, Mona Sarter, Keenan Smith, Alberto Alvarez Fernandez, Mate Furedi, Stefan Guldin, Melanie Britton, Neil McKeown, Kim Jelfs, Qilei Song*. Tuning hydrated micropore size in polymer membranes for selective ion transport. Nature, 635, 353–358 (2024).
Dingchang Yang, Yijie Yang , Toby Wong, Sunshine Iguodala , Anqi Wang , Zhiyu Fan, Charlotte Breakwell, Naiqi Meng, Yanlin Wang, Fabrizia Foglia, Daryl Williams, Nilay Shah, Tongwen Xu, Neil McKeown, Magdalena Titirici, Kim Jelfs, Qilei Song*. Microporous ion-sieving membranes for sustainable lithium extraction. Nature Water, under revision.
Rui Tan, Anqi Wang, Hannah Pilsworth, Mengnan Wang, Irene Bechis, Charlotte Breakwell, Tongchao Liu, Alberto Alvarez Fernandez, Zhiyu Fan, Dezhi Liu, Shengming Zhang, Tomas Juergensen, Mengzheng Ouyang, Stefan Guldin, Wei Li, Thomas Bennett, Kim Jelfs, John Hanna, Anthony K. Cheetham, Qilei Song*. Monolithic semicrystalline metal-organic frameworks with selective ion and molecular transport channels. Nature Communications, under review.
Chunchun Ye, Anqi Wang, Charlotte Breakwell, Rui Tan, C. Grazia Bezzu, Elwin Hunter-Sellars, Daryl R. Williams, Nigel P. Brandon, Peter A. A. Klusener, Anthony R. Kucernak, Kim E. Jelfs, Neil B. McKeown* & Qilei Song*. Development of efficient aqueous organic redox flow batteries using ion-sieving sulfonated polymer membranes. Nature Communications, 13, Article number: 3184 (2022). Link to the paper.
Anqi Wang, Rui Tan, Charlotte Breakwell, Xiaochu Wei, Zhiyu Fan, Chunchun Ye, Richard Malpass-Evans, Tao Liu, Martijn A. Zwijnenburg, Kim E. Jelfs, Neil B. McKeown*, Jun Chen, and Qilei Song*. Solution-Processable Redox-Active Polymers of Intrinsic Microporosity for Electrochemical Energy Storage. Journal of the American Chemical Society 2022 144 (37), 17198-17208. Link to the paper (open access).
Anqi Wang, Rui Tan, Dezhi Liu, Jiaxin Lu, Xiaochu Wei, Alberto Alvarez-Fernandez, Chunchun Ye, Charlotte Breakwell, Stefan Guldin, Anthony R. Kucernak, Kim E. Jelfs, Nigel P. Brandon, Neil B. McKeown and Qilei Song*. Ion-selective Microporous Polymer Membranes with Hydrogen-bond and Salt-bridge Networks for Aqueous Organic Redox Flow Batteries. Advanced Materials, 2023, 2210098. Link to full paper: https://doi.org/10.1002/adma.202210098
Rui Tan, Anqi Wang, Chunchun Ye, Jiaxi Li, Dezhi Liu, Barbara Primera Darwich, Luke Petit, Zhiyu Fan, Toby Wong, Alberto Alvarez-Fernandez, Mate Furedi, Stefan Guldin, Charlotte E. Breakwell, Peter A. A. Klusener, Anthony R. Kucernak, Kim E. Jelfs, Neil B. McKeown, Qilei Song. Thin Film Composite Membranes with Regulated Crossover and Water Migration for Long-Life Aqueous Redox Flow Batteries. Advanced Science, 2023. https://doi.org/10.1002/advs.202206888
C. Ye, R. Tan, A. Wang, J. Chen, B. Comesaña Gándara, C. Breakwell, A. Alvarez-Fernandez, Z. Fan, J. Weng, C. G. Bezzu, S. Guldin, N. P. Brandon, A. R. Kucernak, K. E. Jelfs, N. B. McKeown*, Q. Song*, Long-Life Aqueous Organic Redox Flow Batteries Enabled by Amidoxime-Functionalized Ion-Selective Polymer Membranes. Angew. Chem. Int. Ed. 2022, 61, e202207580; Angew. Chem. 2022, 134, e202207580. Link to the paper.
Conference presentations
C. E. Breakwell, C. Ye, A. Wang, N. B. McKeown, Q.Song and K. E. Jelfs. Atomistic Simulations of Microporous Polymers Membranes for Energy Storage and Conversion. 16th International conference on materials chemistry (MC16).
C. E. Breakwell, Atomistic Simulations of Sulfonated Polymer of Intrinsic Microporosity (PIM) Membranes. 26th Summer School (2021) organized by the Collaborative Computational Project for Computer Simulation of Condensed Phases (CCP5). Poster award.