Yu-Hua Yao, Q. Zeng, Ke-Ming Chen, D. Kang, Yong Hou, Q. Ma, Jiayu Dai
{"title":"热致密氢中动态电子-离子碰撞减少离子扩散","authors":"Yu-Hua Yao, Q. Zeng, Ke-Ming Chen, D. Kang, Yong Hou, Q. Ma, Jiayu Dai","doi":"10.1063/5.0028925","DOIUrl":null,"url":null,"abstract":"The dynamic electron-ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the ionic diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verfied by the quantum Langevin molecular dynamics simulations, which includes electron-ion collisions induced friction into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collisions induced friction (CIF) of ionic diffusion. The CIF model has been verified to be valid at a wide range of density and temperature. We also compare the results with the one component plasma (OCP), Yukawa OCP (YOCP) and Effective OCP (EOCP) models, showing the significant effect of non-adibatic dynamics.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"5 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2020-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Reduced ionic diffusion by the dynamic electron–ion collisions in warm dense hydrogen\",\"authors\":\"Yu-Hua Yao, Q. Zeng, Ke-Ming Chen, D. Kang, Yong Hou, Q. Ma, Jiayu Dai\",\"doi\":\"10.1063/5.0028925\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The dynamic electron-ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the ionic diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verfied by the quantum Langevin molecular dynamics simulations, which includes electron-ion collisions induced friction into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collisions induced friction (CIF) of ionic diffusion. The CIF model has been verified to be valid at a wide range of density and temperature. We also compare the results with the one component plasma (OCP), Yukawa OCP (YOCP) and Effective OCP (EOCP) models, showing the significant effect of non-adibatic dynamics.\",\"PeriodicalId\":8424,\"journal\":{\"name\":\"arXiv: Computational Physics\",\"volume\":\"5 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2020-09-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv: Computational Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0028925\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv: Computational Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0028925","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Reduced ionic diffusion by the dynamic electron–ion collisions in warm dense hydrogen
The dynamic electron-ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the ionic diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verfied by the quantum Langevin molecular dynamics simulations, which includes electron-ion collisions induced friction into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collisions induced friction (CIF) of ionic diffusion. The CIF model has been verified to be valid at a wide range of density and temperature. We also compare the results with the one component plasma (OCP), Yukawa OCP (YOCP) and Effective OCP (EOCP) models, showing the significant effect of non-adibatic dynamics.