10.5880/GFZ.3.6.2021.002 Gottschalk, Matthias Matthias Gottschalk 0000-0003-0430-2666 GFZ German Research Centre for Geosciences, Potsdam, Germany GFZ Data Services 2021 Monte-Carlo simulations Lennard-Jones fluid configurations pair-correlation functions triplet-correlation functions pair-integrals triplet-integrals EARTH SCIENCE SERVICES > MODELS > PHYSICAL/LABORATORY MODELS Gottschalk, Matthias GFZ German Research Centre for Geosciences, Potsdam, Germany Gottschalk, Matthias GFZ German Research Centre for Geosciences, Potsdam, Germany Dataset 10.1080/00268976.2021.2000652 10.1063/1.5119761 10.1063/5.0048450 10.5880/GFZ.3.6.2021.001 CC BY 4.0 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.