二元离子混合物中扩散的有效势理论
Effective Potential Theory for Diffusion in Binary Ionic Mixtures
摘要：
用有效势理论（EPT）计算了二元离子混合物的自扩散系数和互扩散系数，并与分子动力学模拟的结果进行了比较.我们发现，EPT同意分子动力学从弱耦合到强耦合制度，这是一个类似的范围内的耦合强度，如以前观察到的比较与单组分等离子体。在此范围内，观察到约20%的典型相对误差和约40%的最差情况相对误差。我们还研究了Darken模型，它近似的自扩散系数的基础上的互扩散系数。
英文摘要：
Self-diffusion and interdiffusion coefficients of binary ionic mixtures are evaluated using the Effective Potential Theory (EPT), and the predictions are compared with the results of molecular dynamics simulations. We find that EPT agrees with molecular dynamics from weak coupling well into the strong coupling regime, which is a similar range of coupling strengths as previously observed in comparisons with the one-component plasma. Within this range, typical relative errors of approximately 20% and worst-case relative errors of approximately 40% are observed. We also examine the Darken model, which approximates the interdiffusion coefficients based on the self-diffusion coefficients.
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