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Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
Due to the importance of using supercapacitors in electronic storage devices, improving their efficiency is one of the topics that has attracted the attention of many researchers. Choosing the proper electrolyte for supercapacitors is one…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
In this review, latest updates in the poly (ethylene oxide) based electrolytes are summarized. The ultimate goal of researchers globally is towards the development of free standing solid polymeric separator for energy storage devices. This…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
Block-copolymer electrolytes with lamellar microstructure show promising results regarding the ion transport in experiments. Motivated by these observations we study block-copolymers consisting of a polystyrene (PS) block and a…
We present an extensive molecular dynamics (MD) simulation study of poly(ethylene oxide) (PEO) based densely cross-linked polymers, focussing on structural properties as well as the systems dynamics in the presence of lithium salt.…
In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent…
In this work, we introduce a polymer discovery platform to efficiently design polymers with tailored properties, exemplified by the discovery of high-performance polymer electrolytes. The platform integrates three core components: a…
This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional…
Polymer electrolytes incorporating Li$_{10}$GeP$_{2}$S$_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though the governing mechanisms remain unclear. We combine…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
Essential to various practical applications of lithium-ion batteries is the availability of accurate equivalent circuit models. This paper presents a new coupled electro-thermal model for batteries and studies how to extract it from data.…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…