This data publication reports results of Monte-Carlo simulations, configurations, pair-, and triplet-correlation functions for a Lennard-Jones fluid. The Lennard-Jones potential (Jones 1924) u^LJ is one of the prototypes of an intermolecular interaction. Gottschalk (2019) performed 32705 NVT Monte-Carlo simulations using 1372 LJ particles (N) for a large number of densities rho a and temperatures T.
The simulations range from 0.002 ≤ rho* ≤ 1.41 and 0.45 ≤ T* ≤ 25 using a cut-off of 5.0 for rho* ≤ 1.37 and 4.5 for rho* > 1.37, respectively. At each state point, 1372 LJ particles (N = 1372) were equilibrated using 5 x 10^4 cycles and subsequently sampled for 0.75 x 10^6 cycles. One cycle did consist of 1372 trial moves, one for each particle. Every 1000 cycles the thermodynamic properties U* and p* are recorded as well as the current configuration of particles including the pair- and triplet-correlation functions. A total of 27615 of these simulations were in the stable and metastable single fluid phase field which is a necessary requirement.
Field boundaries, U*, p* and further details of the Monte-Carlo simulations are given in Gottschalk (2019). Bin widths of 0.005 for pair- and 0.04 in all directions for triplet-correlation functions were used. Further details for the calculations of the pair- and triplet-correlation functions are presented in Gottschalk (2021). All configurations of particles, pair- and triplet-correlation functions of those 27615 simulations are reported here. However, the total amount of data for configurations, pair-, and triplet-configurations is 600, 0.3, and 1170 GB, respectively.
The data are provided as zipped files and described in the data description and the associated Read-me.txt. All rho* and T* state points are listed in the file Conditions.txt in the top level of the files.
Following Barker, Pople and Gubbins & Gray, the u-expansion of the perturbation theory, used for developing equations of state for fluids, requires sets of J-, K-, L-, M-, and N-integrals as a function of rho* and T*. These integrals are calculated here from pair and triplet correlation functions, which were derived in a previous communication, using particle configurations from extensive Monte-Carlo simulations of a Lennard-Jones fluid.
The pair and triplet correlation functions are based on 27615 state points covering a rho*-T* space from 0.002-1.41 and 0.45-25 in reduced variables, respectively, which is also the range of the calculated integrals. Quadruplet correlation functions, required by the M- and N-integrals, were calculated using the trans-superposition approximation, using pair and triplet correlation functions. Here the unfitted raw data of 597 J-, 90 K-, 256 L-, 4M-, and 4N-integrals are reported. The number of available values at different rho*-T* state points are 27615 for the J-integrals, and in the range of 6999-7053, 6789-7055, 6440-6587, 6544-6751 for the K-, L-, M-, andN-integrals, respectively.