超临界流体中过剩电子的同构经典分子动力学模型
Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid
摘要：
环聚合物分子动力学（RPMD）是用来直接模拟超临界流体中的过剩电子在广泛的密度范围内的动力学。RPMD模型的准确性进行了测试，通过使用解析延拓技术对数字精确的路径积分统计。在低密度下，RPMD模型大大低估了离域态对过剩电子动力学的贡献，但随着溶剂密度的增加，RPMD模型得到改善，在接近典型液体密度时几乎满足解析延拓约束.在高密度区域，量子色散大大降低了溶剂化电子的自扩散，在这种区域，电子的动力学与流体中原子的动力学强耦合，与$β\hbar$相比，可以揭示电子扩散运动的轨迹较长。
英文摘要：
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path integral statistics through the use of analytical continuation techniques. At low fluid densities, the RPMD model substantially underestimates the contribution of delocalized states to the dynamics of the excess electron. However, with increasing solvent density, the RPMD model improves, nearly satisfying analytical continuation constraints at densities approaching those of typical liquids. In the high density regime, quantum dispersion substantially decreases the self-diffusion of the solvated electron. In this regime where the dynamics of the electron is strongly coupled to the dynamics of the atoms in the fluid, trajectories that can reveal diffusive motion of the electron are long in comparison to $β\hbar$.
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