Data · dataset · 2016
PolyamideFiles.zip
Listed in DataCite
Supporting material for: Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization Jordan Muscatello, Erich A. Müller, Arash A. Mostofi, and Adrian P. Sutton Paper submitted to J. Memb.
Description
Sci. (2016) Large scale molecular simulations to model the formation of polyamide membranes have been carried out using a procedure that mimics experimental interfacial polymer- ization of trimesoyl chloride (TMC) and metaphenylene diamine (MPD) monomers.
A coarse-grained representation of the monomers has been developed to facilitate these simulations, which captures essential features of the stereochemistry of the monomers and of amide bonding between them. Atomic models of the membranes are recreated from the final coarse-grained representations. This data set includes both the programs needed to recreate the data and final atomistic configurations (LAMMPS) for the membranes described in the original publication.
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/PolyamideFiles_zip/3803688/1 ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.3803688.v1 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.3803688.v1 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.3803688.v1 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical engineering
Related
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.3803688.v1 | 8 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-engineering | source · DataCite | connector:datacite@1.0.0 | |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |