Approaching Polymer Dynamics Combining Artificial Neural Networks and Elastically Collective Nonlinear Langevin Equation
The analysis of structural relaxation dynamics of polymers gives an insight into their mechanical properties, whose characterization is used to qualify a given material for its practical scope. The dynamics are usually expressed in terms of the temperature dependence of the relaxation time, which is...
| Autores: | , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2022 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/214023 |
| Acceso en línea: | http://hdl.handle.net/11336/214023 |
| Access Level: | acceso abierto |
| Palabra clave: | ARTIFICIAL NEURAL NETWORKS DYNAMICS PREDICTION POLYMERS QSPR SMART DESIGN https://purl.org/becyt/ford/2.5 https://purl.org/becyt/ford/2 |
| Sumario: | The analysis of structural relaxation dynamics of polymers gives an insight into their mechanical properties, whose characterization is used to qualify a given material for its practical scope. The dynamics are usually expressed in terms of the temperature dependence of the relaxation time, which is only available through time‐consuming experimental processes following polymer synthesis. However, it would be advantageous to estimate their dynamics before synthesizing them when designing new materials. In this work, we propose a combined approach of artificial neural networks and the elastically collective nonlinear Langevin equation (ECNLE) to estimate the temperature dependence of the main structural relaxation time of polymers based only on the knowledge of the chemical structure of the corresponding monomer. |
|---|