Accurate equation of state of the hard sphere fluid in stable and metastable regions

被引:138
作者
Kolafa, J [1 ]
Labík, S [1 ]
Malijevsky, A [1 ]
机构
[1] Prague Inst Chem Technol, Dept Phys Chem, CR-16628 Prague 6, Czech Republic
关键词
D O I
10.1039/b402792b
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
New accurate data on the compressibility factor of the hard sphere fluid are obtained by highly optimized molecular dynamics calculations in the range of reduced densities 0.20-1.03. The relative inaccuracy at the 95% confidence level is better than 0.00004 for all densities but the last deeply metastable point. This accuracy requires careful examination of finite size effects and other possible sources of errors and applying corrections. The data are fitted to a power series in y/(1 - y), where y is the packing fraction; the coefficients are determined so that virial coefficients B-2 to B-6 are reproduced. To do this, values of B-5 and B-6 are accurately recalculated. Virial coefficients up to B-11 are then estimated from the equation of state.
引用
收藏
页码:2335 / 2340
页数:6
相关论文
共 31 条
[1]  
Allen M. P., 2017, Computer Simulation of Liquids, VSecond, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]
[2]   P-V-T BEHAVIOR OF HARD BODY-FLUIDS - THEORY AND EXPERIMENT [J].
BOUBLIK, T ;
NEZBEDA, I .
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1986, 51 (11) :2301-2432
[3]  
Erpenbeck J. J., 1977, STAT MECH B
[4]   MOLECULAR-DYNAMICS CALCULATIONS OF THE HARD-SPHERE EQUATION OF STATE [J].
ERPENBECK, JJ ;
WOOD, WW .
JOURNAL OF STATISTICAL PHYSICS, 1984, 35 (3-4) :321-340
[5]   Thermodynamically consistent equation of state of hard sphere fluids [J].
Eu, BC ;
Ohr, YG .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (05) :2264-2269
[6]   ERROR-ESTIMATES ON AVERAGES OF CORRELATED DATA [J].
FLYVBJERG, H ;
PETERSEN, HG .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (01) :461-466
[7]   On the singularity of the free energy at a first order phase transition [J].
Friedli, S ;
Pfister, CE .
COMMUNICATIONS IN MATHEMATICAL PHYSICS, 2004, 245 (01) :69-103
[8]   Solute-solvent pair distribution functions in highly asymmetric additive hard sphere mixtures [J].
Henderson, D ;
Chan, KY .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (23) :9946-9947
[9]   MELTING TRANSITION AND COMMUNAL ENTROPY FOR HARD SPHERES [J].
HOOVER, WG ;
REE, FH .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (08) :3609-&