Computational modelling of multifunctional structural battery materials Thomas Barthelay 1, Andrew Rhead 1 , Steven Parker 1 , Leonid V.Zhigilei 2 1 University of Bath, UK, 2 University of Virginia, United States The development and improvement of structural batteries present an opportunity to realise light-weight energy storage devices. Understanding the process and changes that occur within the microstructure of carbon fibers when lithium-ions are introduced into the material is necessary to develop multifunctional fibers. In this work, we present an atomistic study of carbon fibers and their interaction with lithium-ions, when they are used as a structural battery material. By using large-scale reactive molecular dynamics for carbon fibers containing different concentrations of lithium-ions, corresponding to relative state-of-charge, the charging behavior of the carbon fiber can be characterized to a higher degree of detail. The model presented shows behavior matching the PAN-based fibers used for multifunctional anodes in structural batteries. The progression of lithium-ion intercalation within graphitic and turbostratic regions can be quantified and verified against experimental results from simulated X-ray diffraction profiles. The changes in the nanostructure of the fibers with varying amounts of lithium can be correlated to the changes in the mechanical capabilities of the fiber due to the ability to use this technique to study the mechanical deformation of the fibers. References 1. Joshi, K., Arefev, M. I., & Zhigilei, L. v. (2019). Generation and characterization of carbon fiber microstructure in atomistic simulations. Carbon , 152 , 396–408. https://doi.org/10.1016/j.carbon.2019.06.014 2. He, M., Arefev, M. I., Joshi, K., & Zhigilei, L. v. (2023). Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids. Carbon , 202 , 528–546. https:// doi.org/10.1016/J.CARBON.2022.10.092 3. Asp, L. E., Bouton, K., Carlstedt, D., Duan, S., Harnden, R., Johannisson, W., Johansen, M., Johansson, M. K. G., Lindbergh, G., Liu, F., Peuvot, K., Schneider, L. M., Xu, J., & Zenkert, D. (2021). A Structural Battery and its Multifunctional Performance. Advanced Energy and Sustainability Research , 2 (3), 2000093. https://doi.org/10.1002/AESR.202000093 4. Asp, L. E., Bouton, K., Carlstedt, D., Duan, S., Harnden, R., Johannisson, W., Johansen, M., Johansson, M. K. G., Lindbergh, G., Liu, F., Peuvot, K., Schneider, L. M., Xu, J., & Zenkert, D. (2021). A Structural Battery and its Multifunctional Performance. Advanced Energy and Sustainability Research , 2 (3), 2000093. https://doi.org/10.1002/AESR.202000093 5. Raju, M., Ganesh, P., Kent, P. R. C., & van Duin, A. C. T. (2015). Reactive force field study of Li/C systems for electrical energy storage. Journal of Chemical Theory and Computation , 11 (5), 2156–2166. https://doi.org/10.1021/CT501027V/ ASSET/IMAGES/LARGE/CT-2014-01027V_0013.JPEG
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