Monte-Carlo integration for virial coefficients re-visited: hard convex bodies, spheres with a square-well potential and mixtures of hard spheres

作者: A. YU. VLASOV , X.-M. YOU , A. J. MASTERS

DOI: 10.1080/00268970210153754

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摘要: Techniques to adapt the hit-and-miss Monte-Carlo numerical integration are proposed with aim determine virial coefficients up eighth order in fluids of hard convex bodies, spheres an attractive square-well potential and a two-component mixture spheres. These algorithms make use look-up tables all blocks contributing coefficients. Each type block is represented by several entries. correspond possible topologically equivalent graphs that can be generated process. This rendered method statistically more efficient. In case system had have representations having two sorts vertices. The reported data are: improved values seventh for spheres, sixth, spheroids, spherocylinders cutspheres, fifth coefficient relative...

参考文章(35)
T. H. Spurling, Edward A. Mason, The virial equation of state ,(1969)
Daan Frenkel, Structure of hard-core liquid crystals The Journal of Physical Chemistry. ,vol. 92, pp. 3280- 3284 ,(1988) , 10.1021/J100322A042
John Adrian Bondy, Graph theory with applications ,(1976)
Maurice Rigby, Hard ellipsoids of revolution Molecular Physics. ,vol. 66, pp. 1261- 1268 ,(1989) , 10.1080/00268978900100851
A. SANTOS, S. B. YUSTE, M. LÓPEZ DE HARO, Virial coefficients and equations of state for mixtures of hard discs, hard spheres and hard hyperspheres Molecular Physics. ,vol. 99, pp. 1959- 1972 ,(2001) , 10.1080/00268970110063890
Tongfan Sun, Amyn S. Teja, AN EQUATION OF STATE FOR REAL FLUIDS BASED ON THE LENNARD-JONES POTENTIAL The Journal of Physical Chemistry. ,vol. 100, pp. 17365- 17372 ,(1996) , 10.1021/JP9620476
Boris Barboy, William M. Gelbart, Series representation of the equation of state for hard particle fluids Journal of Chemical Physics. ,vol. 71, pp. 3053- 3062 ,(1979) , 10.1063/1.438711
RICHARD J. WHEATLEY, The sixth virial coefficient of hard disc mixtures Molecular Physics. ,vol. 96, pp. 1805- 1811 ,(1998) , 10.1080/00268979909483124
Tamara Coussaert, Marc Baus, Virial Approach to Hard-Sphere Demixing Physical Review Letters. ,vol. 79, pp. 1881- 1884 ,(1997) , 10.1103/PHYSREVLETT.79.1881
I. R. Mcdonald, J.‐P. Hansen, Douglas Henderson, Theory of simple liquids ,(1976)