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Fast estimation of ion-pairing for screening battery electrolytes
My current research develops robust and fast methods to predict molecular properties for computational screening of battery electrolytes. On this poster, I describe our new simulation tool (ClusterMT) that estimates ion-pairing metrics efficiently and shows great potential for use in material screening pipelines.
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- Physical properties of materials
- Materials engineering not elsewhere classified
- Energy generation, conversion and storage (excl. chemical and electrical)
- Statistical mechanics in chemistry
- Thermodynamics and statistical physics
- Statistical mechanics, physical combinatorics and mathematical aspects of condensed matter
Keywords
Materials chemistryscreening approachEnhanced Sampling Molecular Dynamicsbattery design applicationsbattery design principlesPhysical Chemistry of MaterialsMaterials Engineering not elsewhere classifiedEnergy Generation, Conversion and Storage EngineeringStatistical Mechanics in ChemistryThermodynamics and Statistical PhysicsStatistical Mechanics, Physical Combinatorics and Mathematical Aspects of Condensed MatterThermodynamics
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