发表机构
G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences; HSE University（俄罗斯科学院克列斯托夫溶液化学研究所; 高等经济大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文从无穷小形变推导硬球流体基础测度理论的局部压力张量，得到含局部项和有限距离弦项的对称形式，并证明其满足接触定理及与巨势的一致性。
AI 中文摘要
我们从任意无穷小形变出发，推导了由原始Rosenfeld基础测度理论（FMT）为硬球流体生成的局部压力张量。有限距离FMT核的变分通过沿连接其端点的直线段的局部形变梯度的线积分来表示。由此产生的对称压力张量由通过标准FMT加权密度表达的局部项和有限距离弦项组成。对于单分散硬球流体，Rosenfeld测度之间的微分关系将该张量简化为封闭的单体形式。我们证明，不需要独立的对密度或非均匀Ornstein-Zernike方程。在均匀流体极限下，该张量重现了Percus-Yevick压缩性状态方程。在平面约束下，法向应力满足硬壁接触关系，机械表面张力与表面过剩巨势一致，而分离压与受限巨势对狭缝宽度的导数一致。有限距离弦项将形变方法从局部场论扩展到非局部加权密度泛函。
英文摘要
We derive the local pressure tensor generated by the original Rosenfeld fundamental measure theory (FMT) for hard-sphere fluids from an arbitrary infinitesimal deformation. The variation of a finite-distance FMT kernel is written via the line integrals of the local deformation gradient along the straight segment connecting its endpoints. The resulting symmetric pressure tensor consists of a local term expressed through the standard FMT weighted densities and a finite-range chord term. For a monodisperse hard-sphere fluid, differential relations between the Rosenfeld measures reduce the tensor to a closed one-body form. We demonstrate that no independent pair density or inhomogeneous Ornstein--Zernike equation is required. In the limit of homogeneous fluid the tensor reproduces the Percus--Yevick compressibility equation of state. In planar confinement the normal stress satisfies the hard-wall contact relation, the mechanical surface tension agrees with the surface excess grand potential, and the disjoining pressure agrees with the derivative of the confined grand potential with respect to slit width. The finite-range chord term extends the deformation method from local field theories to nonlocal weighted-density functionals.
CommentsSubmitted to The Journal of Chemical Physics
