Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 223-235 |
| Seitenumfang | 13 |
| Fachzeitschrift | Computational materials science |
| Jahrgang | 161 |
| Frühes Online-Datum | 11 Feb. 2019 |
| Publikationsstatus | Veröffentlicht - 15 Apr. 2019 |
Abstract
Reliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modelling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while maintaining a well equilibrated system. The main criterion for bond formation is the distance between reactive groups and no specific reaction probability is prescribed. The molecular modelling is studied for three different mixing ratios with respect to the curing evolution of reactive groups and the final curing stage. For the first time, the evolution of reactive groups during the curing process predicted by the molecular modelling is validated with near-infrared spectroscopy data, showing a good agreement between simulation results and experimental measurements. With the proposed method, deeper insights into the curing mechanism of epoxy systems can be gained and it allows us to provide reliable input data for molecular dynamics simulations of material properties.
ASJC Scopus Sachgebiete
- Informatik (insg.)
- Allgemeine Computerwissenschaft
- Chemie (insg.)
- Allgemeine Chemie
- Werkstoffwissenschaften (insg.)
- Allgemeine Materialwissenschaften
- Ingenieurwesen (insg.)
- Werkstoffmechanik
- Physik und Astronomie (insg.)
- Allgemeine Physik und Astronomie
- Mathematik (insg.)
- Computational Mathematics
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in: Computational materials science, Jahrgang 161, 15.04.2019, S. 223-235.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy
AU - Unger, Robin
AU - Braun, Ulrike
AU - Fankhänel, Johannes
AU - Daum, Benedikt
AU - Arash, Behrouz
AU - Rolfes, Raimund
N1 - Funding information: The authors would like to express special thanks to Hannah Quantrell who conducted the NIR results during her internship at the Federal Institute for Materials Research and Testing. The authors acknowledge the support bythe LUIS scientific computing cluster, which is funded by Leibniz Universität Hannover, the Lower Saxony Ministry of Science and Culture (MWK) and the DFG. This work originates from the research project ‘Hybrid laminates and nanoparticle reinforced materials for improved rotor blade structures’ (‘LENAH – Lebensdauererhöhung und Leichtbauoptimierung durch nanomodifizierte und hybride Werkstoffsysteme im Rotorblatt’), funded by the Federal Ministry of Education and Research of Germany. The authors wish to express their gratitude for the financial support.
PY - 2019/4/15
Y1 - 2019/4/15
N2 - Reliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modelling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while maintaining a well equilibrated system. The main criterion for bond formation is the distance between reactive groups and no specific reaction probability is prescribed. The molecular modelling is studied for three different mixing ratios with respect to the curing evolution of reactive groups and the final curing stage. For the first time, the evolution of reactive groups during the curing process predicted by the molecular modelling is validated with near-infrared spectroscopy data, showing a good agreement between simulation results and experimental measurements. With the proposed method, deeper insights into the curing mechanism of epoxy systems can be gained and it allows us to provide reliable input data for molecular dynamics simulations of material properties.
AB - Reliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modelling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while maintaining a well equilibrated system. The main criterion for bond formation is the distance between reactive groups and no specific reaction probability is prescribed. The molecular modelling is studied for three different mixing ratios with respect to the curing evolution of reactive groups and the final curing stage. For the first time, the evolution of reactive groups during the curing process predicted by the molecular modelling is validated with near-infrared spectroscopy data, showing a good agreement between simulation results and experimental measurements. With the proposed method, deeper insights into the curing mechanism of epoxy systems can be gained and it allows us to provide reliable input data for molecular dynamics simulations of material properties.
KW - Curing process
KW - Epoxy system
KW - Molecular dynamics simulation
KW - Near-infrared spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85061301258&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2019.01.054
DO - 10.1016/j.commatsci.2019.01.054
M3 - Article
AN - SCOPUS:85061301258
VL - 161
SP - 223
EP - 235
JO - Computational materials science
JF - Computational materials science
SN - 0927-0256
ER -