{"title":"不同温度下氙在水中扩散的分子动力学研究","authors":"N. Kumar, N. Adhikari","doi":"10.46537/SCIBRU.V16I2.60","DOIUrl":null,"url":null,"abstract":"Molecular Dynamics simulation was performed using 2 xenon atoms as solute and 300 water molecules as solvent. We have studied the structural properties as well as transport property. As structural properties, we have determined the radial distribution function (RDF) of xenon-xenon, xenon-water, and water-water interactions. Study of RDF of xenon-xenon and oxygen-oxygen interactions of water shows that there is hydrophobic behavior of xenon in the presence of water. We have studied the self diffusion coefficient of xenon, water, and mutual diffusion coefficients of xenon in water. The self diffusion coefficient of xenon was estimated using both mean-squared displacement (MSD) and velocity autocorrelation function (VACF), while only MSD was used for water. The temperature dependence of the diffusion coefficient of xenon and water were found to follow the Arrhenius behavior. The activation energies obtained are 12.156 KJ/mole with MSD and 14.617 KJ/mole with VACF in the temperature range taken in this study.","PeriodicalId":332684,"journal":{"name":"Scientia Bruneiana","volume":"25 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2018-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Molecular dynamics study of diffusion of xenon in water at different temperatures\",\"authors\":\"N. Kumar, N. Adhikari\",\"doi\":\"10.46537/SCIBRU.V16I2.60\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Molecular Dynamics simulation was performed using 2 xenon atoms as solute and 300 water molecules as solvent. We have studied the structural properties as well as transport property. As structural properties, we have determined the radial distribution function (RDF) of xenon-xenon, xenon-water, and water-water interactions. Study of RDF of xenon-xenon and oxygen-oxygen interactions of water shows that there is hydrophobic behavior of xenon in the presence of water. We have studied the self diffusion coefficient of xenon, water, and mutual diffusion coefficients of xenon in water. The self diffusion coefficient of xenon was estimated using both mean-squared displacement (MSD) and velocity autocorrelation function (VACF), while only MSD was used for water. The temperature dependence of the diffusion coefficient of xenon and water were found to follow the Arrhenius behavior. The activation energies obtained are 12.156 KJ/mole with MSD and 14.617 KJ/mole with VACF in the temperature range taken in this study.\",\"PeriodicalId\":332684,\"journal\":{\"name\":\"Scientia Bruneiana\",\"volume\":\"25 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-09-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Scientia Bruneiana\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.46537/SCIBRU.V16I2.60\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Scientia Bruneiana","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.46537/SCIBRU.V16I2.60","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular dynamics study of diffusion of xenon in water at different temperatures
Molecular Dynamics simulation was performed using 2 xenon atoms as solute and 300 water molecules as solvent. We have studied the structural properties as well as transport property. As structural properties, we have determined the radial distribution function (RDF) of xenon-xenon, xenon-water, and water-water interactions. Study of RDF of xenon-xenon and oxygen-oxygen interactions of water shows that there is hydrophobic behavior of xenon in the presence of water. We have studied the self diffusion coefficient of xenon, water, and mutual diffusion coefficients of xenon in water. The self diffusion coefficient of xenon was estimated using both mean-squared displacement (MSD) and velocity autocorrelation function (VACF), while only MSD was used for water. The temperature dependence of the diffusion coefficient of xenon and water were found to follow the Arrhenius behavior. The activation energies obtained are 12.156 KJ/mole with MSD and 14.617 KJ/mole with VACF in the temperature range taken in this study.