MS Reactive Interface Simulator
Generate physically relevant electrode-electrolyte interface morphologies for batteries
Overview
MS Reactive Interface Simulator enables rapid modeling of solid electrolyte interphase (SEI) nucleation and growth in batteries using a template-based reaction approach, and offers atomistic insights into the composition and morphology of this complex battery component. Coupled with Desmond, Schrödinger’s high-speed GPU-based molecular dynamics (MD) engine, and the OPLS force field, MS Reactive Interface Simulator facilitates efficient analysis of electrolyte chemistries by generation of realistic SEI morphologies.
Key Capabilities
Accelerate physically realistic SEI formation with GPU-accelerated MD
Execute reactions using predetermined templates
Enable exploration of multiple chemistries under varying conditions with SMARTS based reaction templates
Employ advanced analysis tools to characterize morphology and understand the properties of the SEI layer
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materials science research areas
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and accurate in silico molecular prediction.
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