Sophie Baker, Gareth R. Elliott, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig, Alister J. Page
{"title":"浓缩电解质中的 \"异常 \"筛分不足并不反常","authors":"Sophie Baker, Gareth R. Elliott, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig, Alister J. Page","doi":"arxiv-2408.15685","DOIUrl":null,"url":null,"abstract":"Over the last decade, experimental measurements of electrostatic screening\nlengths in concentrated electrolytes have exceeded theoretical predictions by\norders of magnitude. This disagreement has led to a paradigm in which such\nscreening lengths are referred to as 'anomalous underscreening', while others -\npredominantly those predicted by theory and molecular simulation - are referred\nto as 'normal underscreening'. Herein we use discrete Fourier analysis of the\nradial charge density obtained from molecular dynamics simulations to reveal\nthe origin of anomalous underscreening in concentrated electrolytes. Normal\nunderscreening above the Kirkwood point arises from low-frequency decay modes\nof the electrostatic potential, while anomalous underscreening arises from\nhigh-frequency decay modes that are observed only at high concentrations. The\nscreening length associated with a particular decay mode is in turn determined\nby the degree of short-range interference between ion-ion correlation\nfunctions. The long-range decay associated with anomalous underscreening is\nthus ultimately determined by short range structure in the bulk electrolyte.\nThese results reconcile the disagreement between experimental measurements and\ntheoretical predictions of screening lengths in concentrated electrolytes.","PeriodicalId":501146,"journal":{"name":"arXiv - PHYS - Soft Condensed Matter","volume":"39 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"There is Nothing Anomalous about 'Anomalous' Underscreening in Concentrated Electrolytes\",\"authors\":\"Sophie Baker, Gareth R. Elliott, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig, Alister J. Page\",\"doi\":\"arxiv-2408.15685\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Over the last decade, experimental measurements of electrostatic screening\\nlengths in concentrated electrolytes have exceeded theoretical predictions by\\norders of magnitude. This disagreement has led to a paradigm in which such\\nscreening lengths are referred to as 'anomalous underscreening', while others -\\npredominantly those predicted by theory and molecular simulation - are referred\\nto as 'normal underscreening'. Herein we use discrete Fourier analysis of the\\nradial charge density obtained from molecular dynamics simulations to reveal\\nthe origin of anomalous underscreening in concentrated electrolytes. Normal\\nunderscreening above the Kirkwood point arises from low-frequency decay modes\\nof the electrostatic potential, while anomalous underscreening arises from\\nhigh-frequency decay modes that are observed only at high concentrations. The\\nscreening length associated with a particular decay mode is in turn determined\\nby the degree of short-range interference between ion-ion correlation\\nfunctions. The long-range decay associated with anomalous underscreening is\\nthus ultimately determined by short range structure in the bulk electrolyte.\\nThese results reconcile the disagreement between experimental measurements and\\ntheoretical predictions of screening lengths in concentrated electrolytes.\",\"PeriodicalId\":501146,\"journal\":{\"name\":\"arXiv - PHYS - Soft Condensed Matter\",\"volume\":\"39 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-08-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv - PHYS - Soft Condensed Matter\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/arxiv-2408.15685\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Soft Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2408.15685","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
There is Nothing Anomalous about 'Anomalous' Underscreening in Concentrated Electrolytes
Over the last decade, experimental measurements of electrostatic screening
lengths in concentrated electrolytes have exceeded theoretical predictions by
orders of magnitude. This disagreement has led to a paradigm in which such
screening lengths are referred to as 'anomalous underscreening', while others -
predominantly those predicted by theory and molecular simulation - are referred
to as 'normal underscreening'. Herein we use discrete Fourier analysis of the
radial charge density obtained from molecular dynamics simulations to reveal
the origin of anomalous underscreening in concentrated electrolytes. Normal
underscreening above the Kirkwood point arises from low-frequency decay modes
of the electrostatic potential, while anomalous underscreening arises from
high-frequency decay modes that are observed only at high concentrations. The
screening length associated with a particular decay mode is in turn determined
by the degree of short-range interference between ion-ion correlation
functions. The long-range decay associated with anomalous underscreening is
thus ultimately determined by short range structure in the bulk electrolyte.
These results reconcile the disagreement between experimental measurements and
theoretical predictions of screening lengths in concentrated electrolytes.