论文标题
压力下氢的分子原子流体转化的速度自相关
Velocity autocorrelations across the molecular-atomic fluid transformation in hydrogen under pressure
论文作者
论文摘要
在压力下，在压力下从分子流体到原子流体转化的速度自相关的非统一变化是通过在2500 K温度下进行的。分析了分子质量中心，旋转和分子内振动模式的运动对速度自相关函数的贡献，并讨论了整个过渡过程中分子内模式的振动密度的交叉。
Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics simulations at the temperature 2500 K. We report diffusion coefficients in a wide range of densities from purely molecular fluid up to metallic atomic fluid phase. An analysis of contributions to the velocity autocorrelation functions from the motion of molecular centers-of-mass, rotational and intramolecular vibrational modes is performed, and a crossover in the vibrational density of intramolecular modes across the transition is discussed.
