Marienhagen Philipp, Hellmann Robert, Wagner Joachim
Institut für Chemie, Universität Rostock, Albert-Einstein-Straße 3a, 18059 Rostock, Germany.
Institut für Thermodynamik, Helmut-Schmidt-Universität/Universität der Bundeswehr Hamburg, 22043 Hamburg, Germany.
Phys Rev E. 2021 Jul;104(1-2):015308. doi: 10.1103/PhysRevE.104.015308.
We provide third to eighth virial coefficients of oblate, hard ellipsoids of revolution and hard lenses in dependence on their aspect ratio ν. Employing an algorithm optimized for hard anisotropic shapes, highly accurate data are accessible with comparatively small numerical effort. For both geometries, reduced virial coefficients B[over ̃]{i}(ν)=B{i}(ν)/B_{2}^{i-1}(ν) are in first approximation proportional to the inverse excess contribution α^{-1} of their excluded volume. The latter quantity is directly accessible from second virial coefficients and analytically known for convex bodies.
我们给出了扁长的、硬的旋转椭球体和硬透镜的第三到第八位力系数,这些系数取决于它们的纵横比ν。采用针对硬各向异性形状优化的算法,只需相对较小的数值计算量就能获得高精度的数据。对于这两种几何形状,约化位力系数B̃i(ν)=Bi(ν)/B2i−1(ν)在一级近似下与它们的排斥体积的逆超额贡献α−1成正比。后一个量可直接从第二维里系数得到,并且对于凸体是解析已知的。