Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC
The curing behavior of a thermosetting material that influences the properties of the material is a key issue for predicting the changes in material properties during processing. An empirical equation can describe the reaction kinetics of the curing behavior of an investigated material, which is usu...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-09-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/13/18/3085 |
| _version_ | 1797517490647990272 |
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| author | Shuang Yan Wolfgang Verestek Harald Zeizinger Siegfried Schmauder |
| author_facet | Shuang Yan Wolfgang Verestek Harald Zeizinger Siegfried Schmauder |
| author_sort | Shuang Yan |
| collection | DOAJ |
| description | The curing behavior of a thermosetting material that influences the properties of the material is a key issue for predicting the changes in material properties during processing. An empirical equation can describe the reaction kinetics of the curing behavior of an investigated material, which is usually estimated using experimental methods. In this study, the curing process of an epoxy resin, the polymer matrix in an epoxy molding compound, is computed concerning thermal influence using molecular dynamics. Furthermore, the accelerated reaction kinetics, which are influenced by an increased reaction cutoff distance, are investigated. As a result, the simulated crosslink density with various cutoff distances increases to plateau at a crosslink density of approx. 90% for the investigated temperatures during curing time. The reaction kinetics are derived according to the numerical results and compared with the results using experimental methods (dielectric analysis and differential scanning calorimetry), whereby the comparison shows a good agreement between experiment and simulation. |
| first_indexed | 2024-03-10T07:16:18Z |
| format | Article |
| id | doaj.art-4df07abccbff4ffa8fc9b1123ad3dfab |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T07:16:18Z |
| publishDate | 2021-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-4df07abccbff4ffa8fc9b1123ad3dfab2023-11-22T14:55:52ZengMDPI AGPolymers2073-43602021-09-011318308510.3390/polym13183085Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSCShuang Yan0Wolfgang Verestek1Harald Zeizinger2Siegfried Schmauder3Institute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, GermanyInstitute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, GermanyInstitute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, GermanyInstitute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, GermanyThe curing behavior of a thermosetting material that influences the properties of the material is a key issue for predicting the changes in material properties during processing. An empirical equation can describe the reaction kinetics of the curing behavior of an investigated material, which is usually estimated using experimental methods. In this study, the curing process of an epoxy resin, the polymer matrix in an epoxy molding compound, is computed concerning thermal influence using molecular dynamics. Furthermore, the accelerated reaction kinetics, which are influenced by an increased reaction cutoff distance, are investigated. As a result, the simulated crosslink density with various cutoff distances increases to plateau at a crosslink density of approx. 90% for the investigated temperatures during curing time. The reaction kinetics are derived according to the numerical results and compared with the results using experimental methods (dielectric analysis and differential scanning calorimetry), whereby the comparison shows a good agreement between experiment and simulation.https://www.mdpi.com/2073-4360/13/18/3085epoxycuringreaction kineticsmolecular dynamicsdielectric analysis (DEA)differential scanning calorimetry (DSC) |
| spellingShingle | Shuang Yan Wolfgang Verestek Harald Zeizinger Siegfried Schmauder Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC Polymers epoxy curing reaction kinetics molecular dynamics dielectric analysis (DEA) differential scanning calorimetry (DSC) |
| title | Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC |
| title_full | Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC |
| title_fullStr | Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC |
| title_full_unstemmed | Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC |
| title_short | Characterization of Cure Behavior in Epoxy Using Molecular Dynamics Simulation Compared with Dielectric Analysis and DSC |
| title_sort | characterization of cure behavior in epoxy using molecular dynamics simulation compared with dielectric analysis and dsc |
| topic | epoxy curing reaction kinetics molecular dynamics dielectric analysis (DEA) differential scanning calorimetry (DSC) |
| url | https://www.mdpi.com/2073-4360/13/18/3085 |
| work_keys_str_mv | AT shuangyan characterizationofcurebehaviorinepoxyusingmoleculardynamicssimulationcomparedwithdielectricanalysisanddsc AT wolfgangverestek characterizationofcurebehaviorinepoxyusingmoleculardynamicssimulationcomparedwithdielectricanalysisanddsc AT haraldzeizinger characterizationofcurebehaviorinepoxyusingmoleculardynamicssimulationcomparedwithdielectricanalysisanddsc AT siegfriedschmauder characterizationofcurebehaviorinepoxyusingmoleculardynamicssimulationcomparedwithdielectricanalysisanddsc |