扩散
粘度
离子液体
离子键合
二进制数
化学物理
电离
离子
联轴节(管道)
材料科学
氮气
氧气
热力学
物理
化学
有机化学
算术
数学
冶金
催化作用
作者
Yuting Lan,Yu Gu,Zhi Guo Li,Guojun Li,Lei Liu,Zhaoqi Wang,Qi-Feng Chen,Xiangrong Chen
出处
期刊:Physical review
日期:2022-01-03
卷期号:105 (1)
被引量:1
标识
DOI:10.1103/physreve.105.015201
摘要
Transport properties of mixtures in the warm dense matter (WDM) regime play an important role in natural astrophysics. However, a physical understanding of ionic transport properties in quasisymmetric liquid mixtures has remained elusive. Here, we present extensive ab initio molecular dynamics (AIMD) simulations on the ionic diffusion and viscosity of a quasisymmetric binary nitrogen-oxygen (N-O) mixture in a wide warm dense regime of 8-120 kK and 4.5-8.0 g/cm^{3}. Diffusion and viscosity of N-O mixtures with different compositions are obtained by using the Green-Kubo formula. Unlike asymmetric mixtures, the change of proportions in N-O mixtures slightly affects the viscosity and diffusion in the strong-coupling region. Furthermore, the AIMD results are used to build and verify a global pseudo-ion in jellium (PIJ) model for ionic transport calculations. The PIJ model succeeds in reproducing the transport properties of N-O mixtures where ionization has occurred, and provides a promising alternative approach to obtaining comparable results to AIMD simulations with relatively small computational costs. Our current results highlight the characteristic features of the quasisymmetric binary mixtures and demonstrate the applicability of the PIJ model in the WDM regime.
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