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

Description: 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.

Global identifier:

Doi(
    "10.5880/GFZ.3.6.2021.001",
)

Origins: /Wissenschaft/Helmholtz-Gemeinschaft/GFZ

Tags: Tierhaltungsanlage ? Ackerrandstreifen ? Daten ? Partikel ? EARTH SCIENCE SERVICES > MODELS > PHYSICAL/LABORATORY MODELS ? Lennard-Jones fluid ? Monte-Carlo simulations ? configurations ? pair-correlation functions ? triplet-correlation functions ?

License: cc-by/4.0

Language: Englisch/English

Organisations

• GFZ Data Services (Herausgeber*in)

Issued: 2021-01-01

Time ranges: 2021-01-01 - 2021-01-01

Status

Aktiv

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