Evaluation of numerous J-, K-, L-, M-, and N-integrals used in perturbation theory: Integral raw data

DOI

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.

Identifier
DOI https://doi.org/10.5880/GFZ.3.6.2021.002
Related Identifier https://doi.org/10.1063/1.5119761
Related Identifier https://doi.org/10.1063/5.0048450
Related Identifier https://doi.org/10.5880/GFZ.3.6.2021.001
Metadata Access http://doidb.wdc-terra.org/oaip/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:doidb.wdc-terra.org:7160
Provenance
Creator Gottschalk, Matthias ORCID logo
Publisher GFZ Data Services
Contributor Gottschalk, Matthias
Publication Year 2021
Rights CC BY 4.0; http://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact Gottschalk, Matthias (GFZ German Research Centre for Geosciences, Potsdam, Germany)
Representation
Resource Type Dataset
Discipline Geosciences