<div class="csl-bib-body">
<div class="csl-entry">Hochwallner, A., & Stampfl, J. (2022). A Martini 3 coarse-grain model for the simulation of the photopolymerizable organic phase in dental composites. <i>RSC Advances</i>, <i>12</i>, 12053–12059. https://doi.org/10.1039/d2ra00732k</div>
</div>
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dc.identifier.issn
2046-2069
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/139360
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dc.description.abstract
Light-hardening dental composites can be used in a large number of applications in restorative dentistry. They are based on photopolymerizable resins, which are highly relevant also in other industries like 3D printing. Much effort is therefore being put into developing and optimizing photopolymers. Currently used photopolymers still have limitations regarding mechanical properties, shrinkage and leaching of uncured monomers. These issues are strongly linked to the network structure of the polymer and are usually addressed using trial and error methods. Therefore, it is of interest to have a model for the network structure of such materials and to have a tool to facilitate scientific progress and the development of high-performance photopolymers. This work presents a coarse grain model of Bis-GMA/TEGDMA formulations and their corresponding networks, following the Martini 3 guidelines and using a simulated polymerization algorithm. The model proved to reproduce the densities and volumetric shrinkage values found in the literature well. Furthermore, it was possible to estimate the final double bond conversion of the polymer material. Martini's building block-like design makes it easy to extend the model to other monomers in the future.
en
dc.description.sponsorship
CDG Christian Doppler Forschungsgesellschaft
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dc.language.iso
en
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dc.publisher
Royal Society of Chemistry (RSC)
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dc.relation.ispartof
RSC Advances
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dc.rights.uri
https://creativecommons.org/licenses/by/3.0/
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dc.subject
Additive Manufacturing
en
dc.subject
Photopolymers
en
dc.title
A Martini 3 coarse-grain model for the simulation of the photopolymerizable organic phase in dental composites
en
dc.type
Article
en
dc.type
Artikel
de
dc.rights.license
Creative Commons Namensnennung 3.0 Unported
de
dc.rights.license
Creative Commons Attribution 3.0 Unported
en
dc.identifier.pmid
35481065
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dc.description.startpage
12053
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dc.description.endpage
12059
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dc.relation.grantno
CDL Baudis
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dcterms.dateSubmitted
2022-02-03
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dc.type.category
Original Research Article
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tuw.container.volume
12
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tuw.journal.peerreviewed
true
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tuw.peerreviewed
true
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tuw.project.title
Christian Doppler Labor für Fortschrittliche Polymere für Biomaterialien und den 3D Druck
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tuw.researchTopic.id
M2
-
tuw.researchTopic.id
M5
-
tuw.researchTopic.id
M8
-
tuw.researchTopic.name
Materials Characterization
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tuw.researchTopic.name
Composite Materials
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tuw.researchTopic.name
Structure-Property Relationsship
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tuw.researchTopic.value
20
-
tuw.researchTopic.value
30
-
tuw.researchTopic.value
50
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dcterms.isPartOf.title
RSC Advances
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tuw.publication.orgunit
E308-02-2 - Forschungsgruppe Werkstoffe und Additive Fertigung
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tuw.publisher.doi
10.1039/d2ra00732k
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dc.identifier.eissn
2046-2069
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dc.description.numberOfPages
7
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tuw.author.orcid
0000-0001-5203-3865
-
tuw.author.orcid
0000-0002-3626-5647
-
dc.rights.identifier
CC BY 3.0
de
dc.rights.identifier
CC BY 3.0
en
wb.sci
true
-
wb.sciencebranch
Maschinenbau
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wb.sciencebranch
Werkstofftechnik
-
wb.sciencebranch.oefos
2030
-
wb.sciencebranch.oefos
2050
-
wb.sciencebranch.value
20
-
wb.sciencebranch.value
80
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item.languageiso639-1
en
-
item.fulltext
with Fulltext
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item.openaccessfulltext
Open Access
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item.mimetype
application/pdf
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item.openairetype
research article
-
item.grantfulltext
open
-
item.openairecristype
http://purl.org/coar/resource_type/c_2df8fbb1
-
item.cerifentitytype
Publications
-
crisitem.author.dept
E308-02-2 - Forschungsgruppe Werkstoffe und Additive Fertigung
-
crisitem.author.dept
E308-02 - Forschungsbereich Polymer- und Verbundwerkstoffe
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crisitem.author.orcid
0000-0001-5203-3865
-
crisitem.author.orcid
0000-0002-3626-5647
-
crisitem.author.parentorg
E308-02 - Forschungsbereich Polymer- und Verbundwerkstoffe
-
crisitem.author.parentorg
E308 - Institut für Werkstoffwissenschaft und Werkstofftechnologie