{"title":"极性流体的特性曲线:(I)双中心伦纳德-琼斯加偶极子流体","authors":"Hans Renneis, Simon Stephan","doi":"10.1007/s10765-024-03366-8","DOIUrl":null,"url":null,"abstract":"<div><p>Brown’s characteristic curves of polar fluids were studied using molecular simulation and molecular-based equation of state. The focus was on elucidating the influence of dipole interactions and the molecule elongation on the characteristic curves. This was studied using the symmetric two-center Lennard–Jones plus point dipole (2CLJD) model fluid class. This model class has two parameters (using Lennard–Jones reduced units), namely the elongation and the dipole moment. These parameters were varied in the range relevant for real substance models that are based on the 2CLJD model class. In total, 43 model fluids were studied. Interestingly, the elongation is found to have a stronger influence on the characteristic curves compared to the dipole moment. Most importantly, the characteristic curve results for the 2CLJD fluid are fully conform with Brown’s postulates (which were originally derived for simple spherical dispersive fluids). The independent predictions from the computer experiments and the theory are found to be in reasonable agreement. From the molecular simulation results, an empirical correlation for the characteristic curves of the 2CLJD model as a function of the model parameters was developed and also applied for modeling real substances. Additionally, the intersection points of the Charles and Boyle curve with the vapor-liquid equilibrium binodal and spinodal, respectively, were studied.</p></div>","PeriodicalId":598,"journal":{"name":"International Journal of Thermophysics","volume":"45 6","pages":""},"PeriodicalIF":2.5000,"publicationDate":"2024-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10765-024-03366-8.pdf","citationCount":"0","resultStr":"{\"title\":\"Characteristic Curves of Polar Fluids: (I) The Two-Center Lennard–Jones Plus Dipole Fluid\",\"authors\":\"Hans Renneis, Simon Stephan\",\"doi\":\"10.1007/s10765-024-03366-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Brown’s characteristic curves of polar fluids were studied using molecular simulation and molecular-based equation of state. The focus was on elucidating the influence of dipole interactions and the molecule elongation on the characteristic curves. This was studied using the symmetric two-center Lennard–Jones plus point dipole (2CLJD) model fluid class. This model class has two parameters (using Lennard–Jones reduced units), namely the elongation and the dipole moment. These parameters were varied in the range relevant for real substance models that are based on the 2CLJD model class. In total, 43 model fluids were studied. Interestingly, the elongation is found to have a stronger influence on the characteristic curves compared to the dipole moment. Most importantly, the characteristic curve results for the 2CLJD fluid are fully conform with Brown’s postulates (which were originally derived for simple spherical dispersive fluids). The independent predictions from the computer experiments and the theory are found to be in reasonable agreement. From the molecular simulation results, an empirical correlation for the characteristic curves of the 2CLJD model as a function of the model parameters was developed and also applied for modeling real substances. Additionally, the intersection points of the Charles and Boyle curve with the vapor-liquid equilibrium binodal and spinodal, respectively, were studied.</p></div>\",\"PeriodicalId\":598,\"journal\":{\"name\":\"International Journal of Thermophysics\",\"volume\":\"45 6\",\"pages\":\"\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2024-05-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s10765-024-03366-8.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Thermophysics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10765-024-03366-8\",\"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}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Thermophysics","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10765-024-03366-8","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}
Characteristic Curves of Polar Fluids: (I) The Two-Center Lennard–Jones Plus Dipole Fluid
Brown’s characteristic curves of polar fluids were studied using molecular simulation and molecular-based equation of state. The focus was on elucidating the influence of dipole interactions and the molecule elongation on the characteristic curves. This was studied using the symmetric two-center Lennard–Jones plus point dipole (2CLJD) model fluid class. This model class has two parameters (using Lennard–Jones reduced units), namely the elongation and the dipole moment. These parameters were varied in the range relevant for real substance models that are based on the 2CLJD model class. In total, 43 model fluids were studied. Interestingly, the elongation is found to have a stronger influence on the characteristic curves compared to the dipole moment. Most importantly, the characteristic curve results for the 2CLJD fluid are fully conform with Brown’s postulates (which were originally derived for simple spherical dispersive fluids). The independent predictions from the computer experiments and the theory are found to be in reasonable agreement. From the molecular simulation results, an empirical correlation for the characteristic curves of the 2CLJD model as a function of the model parameters was developed and also applied for modeling real substances. Additionally, the intersection points of the Charles and Boyle curve with the vapor-liquid equilibrium binodal and spinodal, respectively, were studied.
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.