Sample simulation files underlying the publication: "Finite-size effects of the excess entropy computed from integrating the radial distribution function"

DOI:10.4121/4e49f701-89f0-4805-93b2-6dff3d71e05f.v1
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DOI: 10.4121/4e49f701-89f0-4805-93b2-6dff3d71e05f

Datacite citation style

Raju, Darshan; Vlugt, Thijs; Ramdin, Mahinder; Simon, Jean-Marc; Krüger, Peter (2025): Sample simulation files underlying the publication: "Finite-size effects of the excess entropy computed from integrating the radial distribution function". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/4e49f701-89f0-4805-93b2-6dff3d71e05f.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

Sample simulation files for "Finite-size effects of the excess entropy computed from integrating the radial distribution function." Please read the README file for more information, and refer to the main manuscript for more details.


The data set consists of sample simulation files to compute excess entropy from Monte Carlo simulations using the Wang–Ramirez–Dobnikar–Frenkel (WF) pair interaction potential by thermodynamic integration and by integration of the radial distribution function. The thermodynamic integration can be performed by performing simulations by varying the value of lambda from 0 to 1 in the WF potential. It can be shown that excess entropy computed by integrating the radial distribution function is identical to that of excess entropy computed from thermodynamic integration at low densities, provided the radial distribution function is extrapolated to the thermodynamic limit (van der Vegt correction). At higher densities, differences up to 20% are observed.

History

  • 2025-03-18 first online, published, posted

Publisher

4TU.ResearchData

Format

script (fortran) /.f

Organizations

TU Delft, Faculty of Mechanical Engineering, Department of Process and Energy, Engineering Thermodynamics

DATA

Files (23)

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  • 18,299 bytesMD5:4a3a427a74d17fcae782c9adaa0310dfIntegral
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  • 24,377 bytesMD5:ef5cd615f23fab8a04f8e342c4bf6016Radial
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  • 525 bytesMD5:1e7b7ad0a8286fc040f934231d654871wf.f
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