Methods of determining the composition of low-molecular weight epoxide diane resins

Maslov, V. A.; Grozdov, A.G.; Kutepov, D. F.

doi:10.1016/0032-3950(82)90164-2

Cited by 5 publications

(3 citation statements)

References 3 publications

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“…We were convinced of the applicability of the GAFF force field for modeling the EDR in the cited work, having found that the MD simulations using this force field successfully reproduced the physical and chemical characteristics of EDR described in literature. 27,28 So, the calculated density of ED-20 resin was 1144 kg/m 3 , deviating by 1.8% from the experimental value of 1166 kg/m 3 , and the viscosity calculated by the Green−Kubo method 42 was 25 Pa•s, which fully complies with the available experimental data.…”

Section: Resultssupporting

confidence: 74%

“…When constructing a structural model of ED-20 epoxy diane resin cured by TETA using MD methods, we stemmed from the structure of a liquid mixture of EDR and hardener, obtained by condensing the components from a vapor state into a liquid, followed by the MD simulation equilibration at constant pressure, in a similar way to how it was done in ref for pure EDR. We were convinced of the applicability of the GAFF force field for modeling the EDR in the cited work, having found that the MD simulations using this force field successfully reproduced the physical and chemical characteristics of EDR described in literature. , So, the calculated density of ED-20 resin was 1144 kg/m 3 , deviating by 1.8% from the experimental value of 1166 kg/m 3 , and the viscosity calculated by the Green–Kubo method was 25 Pa·s, which fully complies with the available experimental data.…”

Section: Resultssupporting

confidence: 72%

“…Composition of the modeled system was derived from literature , and is given in Table . The molecular mechanics models of TETA, EDR components, and their residues in the cured resin structure were built in the GAFF force field, and point charges were calculated using the RESP model.…”

Section: Methodsmentioning

confidence: 99%

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Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features

et al. 2023

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A structural model of ED-20 epoxy resin cured by triethylenetetramine was constructed using a molecular dynamics (MD) simulation method. In order to model the epoxy resin hardening, we modified a typical stepwise protocol introducing cross-links between the amino groups and epoxide carbon atoms that allowed us to reproduce experimentally observed glass transition temperature at the value of 360–364 K. The set of MD trajectories of the final molecular–mechanical model can be useful for analysis of alterations in structural and physical properties of the epoxy resin depending on scaleable parameters. The relationships among qualitative alterations in macromolecular structure, the glass transition temperature, and the number of imposed cross-links were elucidated. Analysis of intermolecular interactions between the largest macromolecules and other molecules of a system made it possible to observe the features of the transition from glassy to the viscoelastic state of the studied polymer during the temperature rise.

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Section: Resultssupporting

confidence: 74%

Section: Resultssupporting

confidence: 72%