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Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics
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| Zeitschriftentitel: | e-Polymers |
|---|---|
| Personen und Körperschaften: | , , |
| In: | e-Polymers, 4, 2004, 1 |
| Format: | E-Article |
| Sprache: | Unbestimmt |
| veröffentlicht: |
Walter de Gruyter GmbH
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| Schlagwörter: |
| author_facet |
Simões, Ricardo Cunha, António M. Brostow, Witold Simões, Ricardo Cunha, António M. Brostow, Witold |
|---|---|
| author |
Simões, Ricardo Cunha, António M. Brostow, Witold |
| spellingShingle |
Simões, Ricardo Cunha, António M. Brostow, Witold e-Polymers Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics Polymers and Plastics Physical and Theoretical Chemistry General Chemical Engineering |
| author_sort |
simões, ricardo |
| spelling |
Simões, Ricardo Cunha, António M. Brostow, Witold 1618-7229 2197-4586 Walter de Gruyter GmbH Polymers and Plastics Physical and Theoretical Chemistry General Chemical Engineering http://dx.doi.org/10.1515/epoly.2004.4.1.761 <jats:title>Abstract</jats:title><jats:p> Virtual polymeric materials were created and used in computer simulations to study their behavior under uniaxial loads. Both single-phase materials of amorphous chains and two-phase polymer liquid crystals (PLCs) have been simulated using the molecular dynamics method. This analysis enables a better understanding of the molecular deformation mechanisms in these materials. It was confirmed that chain uncoiling and chain slippage occur concurrently in the materials studied following predominantly a mechanism dependent on the spatial arrangement of the chains (such as their orientation). The presence of entanglements between chains constrains the mechanical response of the material. The presence of a rigid second phase dispersed in the flexible amorphous matrix influences the mechanical behavior and properties. The role of this phase in reinforcement is dependent on its concentration and spatial distribution. However, this is achieved with the cost of increased material brittleness, as crack formation and propagation is favored. Results of our simulations are visualized in five animations.</jats:p> Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics e-Polymers |
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| title |
Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_unstemmed |
Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_full |
Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_fullStr |
Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_full_unstemmed |
Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_short |
Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_sort |
molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| topic |
Polymers and Plastics Physical and Theoretical Chemistry General Chemical Engineering |
| url |
http://dx.doi.org/10.1515/epoly.2004.4.1.761 |
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2004 |
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<jats:title>Abstract</jats:title><jats:p> Virtual polymeric materials were created and used in computer simulations to study their behavior under uniaxial loads. Both single-phase materials of amorphous chains and two-phase polymer liquid crystals (PLCs) have been simulated using the molecular dynamics method. This analysis enables a better understanding of the molecular deformation mechanisms in these materials. It was confirmed that chain uncoiling and chain slippage occur concurrently in the materials studied following predominantly a mechanism dependent on the spatial arrangement of the chains (such as their orientation). The presence of entanglements between chains constrains the mechanical response of the material. The presence of a rigid second phase dispersed in the flexible amorphous matrix influences the mechanical behavior and properties. The role of this phase in reinforcement is dependent on its concentration and spatial distribution. However, this is achieved with the cost of increased material brittleness, as crack formation and propagation is favored. Results of our simulations are visualized in five animations.</jats:p> |
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| author | Simões, Ricardo, Cunha, António M., Brostow, Witold |
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| description | <jats:title>Abstract</jats:title><jats:p> Virtual polymeric materials were created and used in computer simulations to study their behavior under uniaxial loads. Both single-phase materials of amorphous chains and two-phase polymer liquid crystals (PLCs) have been simulated using the molecular dynamics method. This analysis enables a better understanding of the molecular deformation mechanisms in these materials. It was confirmed that chain uncoiling and chain slippage occur concurrently in the materials studied following predominantly a mechanism dependent on the spatial arrangement of the chains (such as their orientation). The presence of entanglements between chains constrains the mechanical response of the material. The presence of a rigid second phase dispersed in the flexible amorphous matrix influences the mechanical behavior and properties. The role of this phase in reinforcement is dependent on its concentration and spatial distribution. However, this is achieved with the cost of increased material brittleness, as crack formation and propagation is favored. Results of our simulations are visualized in five animations.</jats:p> |
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| spelling | Simões, Ricardo Cunha, António M. Brostow, Witold 1618-7229 2197-4586 Walter de Gruyter GmbH Polymers and Plastics Physical and Theoretical Chemistry General Chemical Engineering http://dx.doi.org/10.1515/epoly.2004.4.1.761 <jats:title>Abstract</jats:title><jats:p> Virtual polymeric materials were created and used in computer simulations to study their behavior under uniaxial loads. Both single-phase materials of amorphous chains and two-phase polymer liquid crystals (PLCs) have been simulated using the molecular dynamics method. This analysis enables a better understanding of the molecular deformation mechanisms in these materials. It was confirmed that chain uncoiling and chain slippage occur concurrently in the materials studied following predominantly a mechanism dependent on the spatial arrangement of the chains (such as their orientation). The presence of entanglements between chains constrains the mechanical response of the material. The presence of a rigid second phase dispersed in the flexible amorphous matrix influences the mechanical behavior and properties. The role of this phase in reinforcement is dependent on its concentration and spatial distribution. However, this is achieved with the cost of increased material brittleness, as crack formation and propagation is favored. Results of our simulations are visualized in five animations.</jats:p> Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics e-Polymers |
| spellingShingle | Simões, Ricardo, Cunha, António M., Brostow, Witold, e-Polymers, Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics, Polymers and Plastics, Physical and Theoretical Chemistry, General Chemical Engineering |
| title | Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_full | Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_fullStr | Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_full_unstemmed | Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_short | Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_sort | molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| title_unstemmed | Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics |
| topic | Polymers and Plastics, Physical and Theoretical Chemistry, General Chemical Engineering |
| url | http://dx.doi.org/10.1515/epoly.2004.4.1.761 |