Xiao Dingcheng, Deng Yipan, Wang Zhenyao, Jiang Zhiwen and Liu Yinshui*,
{"title":"深海环境中聚烷基二醇运动粘度的分子动力学预测","authors":"Xiao Dingcheng, Deng Yipan, Wang Zhenyao, Jiang Zhiwen and Liu Yinshui*, ","doi":"10.1021/acs.jced.3c00432","DOIUrl":null,"url":null,"abstract":"<p >Using water-glycol hydraulic fluid as a working medium is an important development direction in deep-sea hydraulic systems. Viscosity is an important parameter in the characterization of flow fields. The study of the viscosity characteristics of polyalkylene glycols as a water–glycol thickener in deep-sea environments can help to research the viscosity properties of water glycol hydraulic fluid under deep-sea conditions. In this paper, a molecular dynamics method is used to compute the kinematic viscosity of PAG 75-W-130 based on the OPLS-AA force field. Dynamic viscosity was calculated by the nonequilibrium molecular dynamics method. At ambient pressure and temperatures from 293.15 to 373.15 K, the calculated density is in accord with the experimental results and the calculated viscosity is more than the experimental result. Moreover, the density and dynamic viscosity of PAG 75-W-130 are predicted in a deep-sea environment. The calculated viscosity and density increase exponentially with increasing pressure. The density increases from 1069.2 to 1110.4 kg/m<sup>3</sup> at full sea depths, and the viscosity is up to 10.99 Pa·s at the sea depth of 11,000 m.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"68 12","pages":"3162–3172"},"PeriodicalIF":2.1000,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics\",\"authors\":\"Xiao Dingcheng, Deng Yipan, Wang Zhenyao, Jiang Zhiwen and Liu Yinshui*, \",\"doi\":\"10.1021/acs.jced.3c00432\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Using water-glycol hydraulic fluid as a working medium is an important development direction in deep-sea hydraulic systems. Viscosity is an important parameter in the characterization of flow fields. The study of the viscosity characteristics of polyalkylene glycols as a water–glycol thickener in deep-sea environments can help to research the viscosity properties of water glycol hydraulic fluid under deep-sea conditions. In this paper, a molecular dynamics method is used to compute the kinematic viscosity of PAG 75-W-130 based on the OPLS-AA force field. Dynamic viscosity was calculated by the nonequilibrium molecular dynamics method. At ambient pressure and temperatures from 293.15 to 373.15 K, the calculated density is in accord with the experimental results and the calculated viscosity is more than the experimental result. Moreover, the density and dynamic viscosity of PAG 75-W-130 are predicted in a deep-sea environment. The calculated viscosity and density increase exponentially with increasing pressure. The density increases from 1069.2 to 1110.4 kg/m<sup>3</sup> at full sea depths, and the viscosity is up to 10.99 Pa·s at the sea depth of 11,000 m.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"68 12\",\"pages\":\"3162–3172\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2023-11-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.3c00432\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.3c00432","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Kinematic Viscosity Prediction of Polyalkylene Glycol in a Deep-Sea Environment from Molecular Dynamics
Using water-glycol hydraulic fluid as a working medium is an important development direction in deep-sea hydraulic systems. Viscosity is an important parameter in the characterization of flow fields. The study of the viscosity characteristics of polyalkylene glycols as a water–glycol thickener in deep-sea environments can help to research the viscosity properties of water glycol hydraulic fluid under deep-sea conditions. In this paper, a molecular dynamics method is used to compute the kinematic viscosity of PAG 75-W-130 based on the OPLS-AA force field. Dynamic viscosity was calculated by the nonequilibrium molecular dynamics method. At ambient pressure and temperatures from 293.15 to 373.15 K, the calculated density is in accord with the experimental results and the calculated viscosity is more than the experimental result. Moreover, the density and dynamic viscosity of PAG 75-W-130 are predicted in a deep-sea environment. The calculated viscosity and density increase exponentially with increasing pressure. The density increases from 1069.2 to 1110.4 kg/m3 at full sea depths, and the viscosity is up to 10.99 Pa·s at the sea depth of 11,000 m.
期刊介绍:
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.