{"title":"格林-久保方法在计算机模拟中计算受限液体导热系数的适用性的局限性","authors":"Krzysztof Hyżorek, K. V. Tretiakov","doi":"10.12921/CMST.2016.0000054","DOIUrl":null,"url":null,"abstract":"Thermal conductivity (λ) of the Lennard-Jones liquid in cylindrical nanochannels has been determined using the Green-Kubo (GK) approach in equilibrium Molecular Dynamics simulations. Good convergence of λ(τ) has been observed along the nanochannel’s axis where the periodic boundary conditions are applied. However, it has been found that the estimation of limiting value of λ(τ) in the transverse direction, where walls confine the liquid, is ambiguous.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"1 1","pages":"197-200"},"PeriodicalIF":0.0000,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Limitations of Applicability of the Green-Kubo Approach for Calculating the Thermal Conductivity of a Confined Liquid in Computer Simulations\",\"authors\":\"Krzysztof Hyżorek, K. V. Tretiakov\",\"doi\":\"10.12921/CMST.2016.0000054\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Thermal conductivity (λ) of the Lennard-Jones liquid in cylindrical nanochannels has been determined using the Green-Kubo (GK) approach in equilibrium Molecular Dynamics simulations. Good convergence of λ(τ) has been observed along the nanochannel’s axis where the periodic boundary conditions are applied. However, it has been found that the estimation of limiting value of λ(τ) in the transverse direction, where walls confine the liquid, is ambiguous.\",\"PeriodicalId\":10561,\"journal\":{\"name\":\"computational methods in science and technology\",\"volume\":\"1 1\",\"pages\":\"197-200\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-12-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"computational methods in science and technology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.12921/CMST.2016.0000054\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"computational methods in science and technology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.12921/CMST.2016.0000054","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Limitations of Applicability of the Green-Kubo Approach for Calculating the Thermal Conductivity of a Confined Liquid in Computer Simulations
Thermal conductivity (λ) of the Lennard-Jones liquid in cylindrical nanochannels has been determined using the Green-Kubo (GK) approach in equilibrium Molecular Dynamics simulations. Good convergence of λ(τ) has been observed along the nanochannel’s axis where the periodic boundary conditions are applied. However, it has been found that the estimation of limiting value of λ(τ) in the transverse direction, where walls confine the liquid, is ambiguous.
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