{"title":"Structure and properties of the hydroxonium ion","authors":"Nikolay P. Malomuzh , Oleksii Khorolskyi","doi":"10.1016/j.cplett.2024.141743","DOIUrl":null,"url":null,"abstract":"<div><div>Our paper is devoted to the study of the structure of the hydroxonium ion, its thermal drift and electrical conductivity in pure water. The qualitative analysis is based on the special model of a water molecule. This approach first of all is applied to the modeling of structure of hydroxonium ion. It had been shown that 1)<!--> <!-->the modeling values of the geometrical parameters for the hydroxonium ion are in quite satisfactory agreement with those obtained by different experimental methods; 2)<!--> <!-->the temperature dependence for the effective radius of the hydroxonium ion in liquid water is discussed; 3) the principally important influence of the hexagonal ice nuclei on the mobility of hydroxonium ion near the triple point of water is considered and stressed; 4)<!--> <!-->the temperature dependence of the fraction volume for nuclei having the structure of the hexagonal ice is determined. The proposed model of the hydroxonium ion describes its thermal drift and the electrical conductivity of pure water with satisfactory accuracy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141743"},"PeriodicalIF":2.8000,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006857","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Our paper is devoted to the study of the structure of the hydroxonium ion, its thermal drift and electrical conductivity in pure water. The qualitative analysis is based on the special model of a water molecule. This approach first of all is applied to the modeling of structure of hydroxonium ion. It had been shown that 1) the modeling values of the geometrical parameters for the hydroxonium ion are in quite satisfactory agreement with those obtained by different experimental methods; 2) the temperature dependence for the effective radius of the hydroxonium ion in liquid water is discussed; 3) the principally important influence of the hexagonal ice nuclei on the mobility of hydroxonium ion near the triple point of water is considered and stressed; 4) the temperature dependence of the fraction volume for nuclei having the structure of the hexagonal ice is determined. The proposed model of the hydroxonium ion describes its thermal drift and the electrical conductivity of pure water with satisfactory accuracy.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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