论文标题
不均匀流体的平均场理论
Mean-Field Theory of Inhomogeneous Fluids
论文作者
论文摘要
Barker-Henderson扰动理论是液态物理学的基石，为现实模型系统的批量热力学特性提供了定量预测。但是，这种成功的方法尚未用于研究不均匀系统的研究。我们开发并实施了第一原理“ Barker-Henderson密度功能”，从而为外部场中的经典流体提供了坚固且定量准确的理论。在三个维度的硬核Yukawa模型中给出了数值结果。我们对固定测试粒子周围密度以及平面壁之间的密度的预测与模拟数据非常吻合。自由液体蒸气界面的密度曲线显示出预期的振荡衰减，因为温度向三重点降低，但幅度远小于标准均值场密度功能所预测的振幅。
The Barker-Henderson perturbation theory is a bedrock of liquid-state physics, providing quantitative predictions for the bulk thermodynamic properties of realistic model systems. However, this successful method has not been exploited for the study of inhomogeneous systems. We develop and implement a first-principles 'Barker-Henderson density functional', thus providing a robust and quantitatively accurate theory for classical fluids in external fields. Numerical results are presented for the hard-core Yukawa model in three dimensions. Our predictions for the density around a fixed test particle and between planar walls are in very good agreement with simulation data. The density profiles for the free liquid vapour interface show the expected oscillatory decay into the bulk liquid as the temperature is reduced towards the triple point, but with an amplitude much smaller than that predicted by the standard mean-field density functional.
