{"title":"Local compositions and the square-well fluid","authors":"K. -H. Lee, S. I. Sandler, P. A. Monson","doi":"10.1007/BF00500162","DOIUrl":null,"url":null,"abstract":"<p>Many applied thermodynamic models are based on the local composition concept, that is, that the composition of neighboring molecules around a central molecule is different from the bulk fluid composition. In this paper we consider the rigorous calculation of local compositions for a model mixture of squarewell molecules via statistical mechanics using Monte Carlo simulations and integral equation theory. The results show that the currently available models do not correctly describe the density and composition dependence of the local structure.</p>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"7 2","pages":"367 - 379"},"PeriodicalIF":2.9000,"publicationDate":"1986-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1007/BF00500162","citationCount":"8","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Thermophysics","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/BF00500162","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 8
Abstract
Many applied thermodynamic models are based on the local composition concept, that is, that the composition of neighboring molecules around a central molecule is different from the bulk fluid composition. In this paper we consider the rigorous calculation of local compositions for a model mixture of squarewell molecules via statistical mechanics using Monte Carlo simulations and integral equation theory. The results show that the currently available models do not correctly describe the density and composition dependence of the local structure.
期刊介绍：
International Journal of Thermophysics serves as an international medium for the publication of papers in thermophysics, assisting both generators and users of thermophysical properties data. This distinguished journal publishes both experimental and theoretical papers on thermophysical properties of matter in the liquid, gaseous, and solid states (including soft matter, biofluids, and nano- and bio-materials), on instrumentation and techniques leading to their measurement, and on computer studies of model and related systems. Studies in all ranges of temperature, pressure, wavelength, and other relevant variables are included.
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