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Bulk ionic screening lengths from extremely large-scale molecular dynamics simulations
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DOI：10.1039/d0cc05023g.png)
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Abstract
En 中文
Recent experiments have reported anomalously large screening lengths of interactions between charged surfaces confining concentrated electrolytes and ionic liquids. Termed underscreening, this effect was ascribed to bulk properties of dense ionic systems. Herein, we study bulk ionic screening with extremely large-scale molecular dynamics simulations, allowing us to assess the range of distances relevant to the experiments. Our results yield two screening lengths satisfying distinct scaling relations. However, with an accuracy of 10(-5)k(B)T in interionic potentials of mean force, we find no signs of underscreening, suggesting that other than bulk effects might be at play in the experiments.
Keywords:
PROPYLENE CARBONATE
SODIUM-CHLORIDE
DOUBLE-LAYER
FORCE-FIELD
ELECTROLYTES
LIQUIDS
RANGE
DECAY
MPI
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