Hard homonuclear diatomics and hard prolate spherocylinders

Supplementary material for paper:

Pavel Morávek, Jiří Kolafa, Tomáš Hujo, Stanislav Labík:
Excess volume of homonuclear diatomic mixtures
J. Molec. Liquids 125, 22 (2006)

• Compressibility factor of homonuclear diatomic mixtures by EOS and OZ (PDF)
  
• Equation of state for pure hard homonuclear diatomics (explicit formula, PDF)
  

Supplementary material for papers:

Magda Francová, Jiří Kolafa, Pavel Morávek, Stanislav Labík, Anatol Malijevský:
Fluids of hard nonspherical molecules. I. Higher virial coefficients CCCC 73, 413 (2008)

Pavel Morávek, Jiří Kolafa, Magda Francová:
Fluids of hard nonspherical molecules. II. Monte Carlo data and equation of state CCCC 73, 459 (2008)

Materials are provided as ZIP archives. All files are in UNIX format (lines ended by the newline character only).

• Virial coefficients and equation of state
  Programs in ANSI C
  Compile by the command in the 1st line of the code, run without arguments to get help.
  • BHB.c - calculate Bn, n=2..9
  • ZHB.c - calculate Z (compressibility factor)
  • isihara.c - include module for both programs (B2 of HHD)
• EOS fitting and y-expansion converted into x-expansion
  This archive contains three subdirectories, named acording to the key
  BBlllPp-ooooooo+-QqHhZz/, where
  • BB = {PS,DB} is the body,
  • lll = L* = max. reduced length,
  • p = precision (2=long double),
  • ooooooo = orders of polynomials for B₃ .. B₉,
  • q = multiplying factor for errors of virials,
  • h = multiplying factor for errors of HS virials (total factor=h*q)
  • z = multiplying factor for errors of HS MC data,
  The files contained are:
  • L*.res = fits for individual L* (to make graph)
  • expansion.res - coefficients and expressions of B_n
  • conversion.mpl - Maple input for conversion into x-expansion
  • conversion.out - Maple output (obtained by command maple < input > output)
• Compressibility factor data corrected for finite-size errors (Z as a function of rho*=N*sigma^3/V with NVT equivalent errors)
• Virial coefficient data (WARNING: the BHPS data are normalized by volume while HHDB data by diameter cubed)
• Center-center and site-site distribution functions (raw data without finite-size corrections)
  • RDF data for HPS
  • RDF data for HHD
  WARNING: data are wrong at longest separations because of unsolved algorithm caveat