Replication Data for: Molecular integral equations theory in the near critical region of CO2

Dataset

DOI

This data contains: - the molecular direct correlation functions (DCF) of bulk CO2 in four different supercritical conditions (rho = 0.4, 0.7, 0.8 and 2.0 rho_c and T = 1.2 T_c), with rho_c and T_c the critical density and temperature of the CO2. The DCFs are obtained by combining the pair distribution function from molecular dynamics (MD) simulations with the HNC integral equations. MD simulations are done with the EPM2 force-field and the LAMMPS software. - Other correlation functions related to the DCFs: pair distribution function (gr) and the cavity potential (lny). - The jupyter notebooks used to generate the figures of the paper. - A prototypical pair of input files of LAMMPS to run the MD simulations.

Identifier
DOI	https://doi.org/10.57745/GI6LLZ
Metadata Access	https://entrepot.recherche.data.gouv.fr/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.57745/GI6LLZ

Provenance
Creator	Carof, Antoine ; Houssein Mohamed, Mohamed; Borgis, Daniel ; Belloni, Luc; Ingrosso, Francesca
Publisher	Recherche Data Gouv
Contributor	Carof, Antoine; Université de Lorraine; Centre National de la Recherche Scientifique; Entrepôt-Catalogue Recherche Data Gouv
Publication Year	2024
Funding Reference	Université de Lorraine
Rights	etalab 2.0; info:eu-repo/semantics/openAccess; https://spdx.org/licenses/etalab-2.0.html
OpenAccess	true
Contact	Carof, Antoine (LPCT ; Université de Lorraine, CNRS ; France)

Representation
Resource Type	Dataset
Format	image/png; application/octet-stream; text/plain; text/plain; charset=US-ASCII; application/x-ipynb+json; text/x-python
Size	5261; 1973; 559; 2200; 5615; 2542328; 2542327; 2165502; 622803; 622804; 173379; 573858; 274407; 402036; 502859; 405204; 111729; 2384837; 2165501; 622802; 2542330; 2542329; 188806; 188807; 2165504; 56144; 2429; 8806
Version	1.0
Discipline	Chemistry; Physics; Natural Sciences