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Título: | A computer simulation of the effect of temperature on melt chain dimensions of random short chain branched polyethylene |
Autor: | Ramos, Javier CSIC ORCID ; Vega, Juan Francisco CSIC ORCID; Martínez-Salazar, Javier CSIC ORCID | Palabras clave: | Random copolymers Molecular dynamics Short chain branch Conformational analysis |
Fecha de publicación: | 26-may-2021 | Editor: | Elsevier BV | Citación: | Polymer 225: 123772 (2021) | Resumen: | It is well established that the chain dimensions of a polymer are intimately related to the viscoelastic fingerprint and the relevant macroscopic properties of the material such as the entanglement modulus and its melt viscosity. In this work, the chain properties have been obtained by means of molecular dynamics simulations computed at different temperatures in a series of ethylene/1-butene copolymers with constant number of carbons in the backbone but varying branch content, from linear polyethylene to poly(1-butene) with a range of molecular weight extending from 7012 g/mol till 14025 g/mol. The simulations were performed in a time window up to 5 μs at four different temperatures between 450 and 600 K. Simulation results are in good agreement with previous SANS experiments performed in this kind of model polymers. The influence of the amount of ethyl branches on the temperature dependence of the backbone conformation was analyzed. Thus, the observed trends of chain dimensions with increasing SCB content and temperature can be explained by the variation in content of the different trans-trans, gauche-trans and gauche-gauche dyads along the polymer backbone. | Descripción: | 5 pags., 3 figs., 1 tab. | Versión del editor: | http://dx.doi.org/10.1016/j.polymer.2021.123772 | URI: | http://hdl.handle.net/10261/259386 | DOI: | 10.1016/j.polymer.2021.123772 | Identificadores: | doi: 10.1016/j.polymer.2021.123772 issn: 0032-3861 |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
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A computer simulation.pdf | 2,4 MB | Adobe PDF | Visualizar/Abrir | |
1-s2.0-S0032386121003955-mmc1.docx | 2,73 MB | Microsoft Word XML | Visualizar/Abrir |
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