Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'

DOI

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. For the bulk phase additional constant-pressure simulations are conducted. The provided structure files are for an already equilibrated system. Object files are supplied which can be used to load the generated pores into PoreMS for later alteration and analysis. Results of density and diffusion profiles of pore systems are provided in hdf5 format to be processed with the PoreAna python package.

Identifier
DOI https://doi.org/10.18419/darus-3067
Related Identifier IsCitedBy https://doi.org/10.1021/acs.jpcc.3c01974
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3067
Provenance
Creator Kraus, Hamzeh ORCID logo; Högler, Marc ORCID logo; Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Högler, Marc; Hansen, Niels
Publication Year 2023
Funding Reference DFG 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Högler, Marc (Universität Stuttgart); Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/octet-stream; application/x-h5; application/x-yaml; application/x-ipynb+json; application/vnd.shana.informed.formtemplate; text/xml
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Version 1.0
Discipline Chemistry; Natural Sciences