2026-08-09T16:08:24Zhttp://doidb.wdc-terra.org/oaip/oaioai:doidb.wdc-terra.org:70612026-06-10T10:12:16ZDOIDBDOIDB.GFZfalse4DOIDB.GFZ
10.5880/GFZ.3.6.2021.001
Gottschalk, Matthias
Matthias
Gottschalk
0000-0003-0430-2666
GFZ German Research Centre for Geosciences, Potsdam, Germany
Results of extensive Monte-Carlo simulations for the Lennard-Jones fluid: Data for particle configurations, pair-, and triplet-correlation functions in the range of 0.002 ≤ rho* ≤ 1.41 and 0.45 ≤ T* ≤ 25
GFZ Data Services
2021
Monte-Carlo simulations
Lennard-Jones fluid
configurations
pair-correlation functions
triplet-correlation functions
EARTH SCIENCE SERVICES > MODELS > PHYSICAL/LABORATORY MODELS
Gottschalk, Matthias
GFZ German Research Centre for Geosciences, Potsdam, Germany
Dataset
10.1063/5.0048450
10.1098/rspa.1924.0082
10.1063/1.5119761
CC BY 4.0
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.