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PEMD: a high-throughput simulation and analysis framework for solid polymer electrolytes
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DOI：10.1039/D5DD00454C.png)
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Abstract
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Solid polymer electrolytes exhibit limitations in room-temperature ionic conductivity and electrochemical stability. While molecular simulations and electronic-structure theory are able to sample these key properties at the molecular scale; the field currently lacks integrated; automated tools for end-to-end assessment. We introduce polymer electrolyte modeling and discovery (PEMD); an open-source Python framework that unifies polymer construction; force field parameterization; multiscale simulation; and property analysis for polymer electrolytes. The comprehensive analysis suite spans transport properties; transport mechanisms; and electrochemical stability. PEMD achieves a 100% success rate in constructing a collection of 656 homopolymers. The automated molecular dynamics workflow reproduces experimental ionic conductivities for 18 reported systems (Spearman ρ = 0.819; MAE = 0.684 in log 10 (S cm−1)). Specifically; for poly(ethylene oxide)/LiTFSI electrolytes; PEMD captures the canonical non-monotonic dependence of ionic conductivity on salt concentration with built-in default settings. The workflow is further applied at scale to compute ionic conductivities for 200 polymer electrolytes. Moreover; automated oxidation window screening on 15 representative polymer electrolytes recovers experimental rankings for the oxidation potential (Spearman ρ = 0.754; MAE = 0.473 V). With standardized protocols and traceable workflows; PEMD provides a reliable platform for high-throughput screening and data-driven design of solid polymer electrolytes.
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