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Data · dataset · 2021

Dataset for "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY"

Listed in University of Bath Research Data Archive

This dataset relates to 2 ns molecular dynamics simulations of water in zeolite HY at loadings of 5–33 wt%, in systems with Si/Al ratios ranging from 5 to fully siliceous.

Description

Included are the input and output files of the simulations, carried out using DLPLOY 4, needed to reproduce all data and analysis in the publication "A classical molecular dynamics study into the effect of Si/Al ratio and silanol nest defects on water diffusion in zeolite HY".

Links

Where it is published

Catalogue records · 1

Topics

From keywords
Earth & Environmental Science
Inferred from text
Climate change science 73%
Provenance · 1 source records, 6 field assertions
SourceKeyLast seenRaw
University of Bath Research Data Archiveoai:researchdata.bath.ac.uk:10152 d agoJSON v1
FieldAssertionExtractorEvidence
concepts[field].anzsrc:group:3702enrichment · researchdata bath ac uktaxonomy-embedding@1.1.0title+keywords+description (73%)
concepts[field].local:field:earth-environmentalmapping · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0
descriptionsource · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0/metadata/dc/description
license_textsource · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0
publication_datesource · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0
titlesource · researchdata bath ac ukconnector:researchdata_bath_ac_uk@1.0.0/metadata/dc/title