Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials"

Dataset

DOI

Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials.

Alternatively to our trivial graphene-layer model, the sophisticated graphene layer model of MARTINI3 (https://doi.org/10.1021/acs.jctc.5c00923) published during preparation of our manuscript can be used.

Identifier
DOI	https://doi.org/10.18419/DARUS-4740
Related Identifier	IsSupplementTo https://doi.org/10.1021/acsmaterialslett.5c01225
Metadata Access	https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-4740

Provenance
Creator	Kolin, Sofia; Marquardt, Moritz G. ; Fläschner, Gotthold ; Kessler, Martin; Naumann, Stefan ; Pluhackova, Kristyna
Publisher	DaRUS
Contributor	Pluhackova, Kristyna
Publication Year	2025
Funding Reference	DFG 358283783 - SFB 1333/2 ; DFG EXC 2075 - 390740016 ; Erlangen National High Performance Computing Center DFG - 440719683
Rights	CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess	true
Contact	Pluhackova, Kristyna (University of Stuttgart)

Representation
Resource Type	Dataset
Format	application/x-gzip
Size	2503680; 1377548; 3847680; 1364811; 56113899
Version	3.0
Discipline	Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics