Computer experiments on crystalline nylons: structural analysis of nylons with large aliphatic segments |
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Authors: | Email author" target="_blank">Carlos?AlemánEmail author Email author" target="_blank">Jordi?CasanovasEmail author |
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Institution: | (1) Departament d'Enginyeria Química, ETS d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, 08028 Barcelona, Spain;(2) Departament de Química, Escola Universitària Politècnica, Universitat de Lleida, c/ Jaume II nº 69, 25001 Lleida, Spain |
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Abstract: | A theoretical study based on force-field calculations has been performed to investigate the structural preferences of crystalline even nylons n with large and very large aliphatic segments. Atomistic energy calculations and Monte Carlo simulations were carried out considering the conventional and forms of nylons 10, 12, 18, 24, and 32. Results indicated that the form is the most favored for nylons 10, 12, 18, and 24. However, the structure was unstable for nylon 32, a polymer in which the density of hydrogen bonds is almost negligible. In this case, the arrangement is energetically more favored than the one. |
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Keywords: | Nylon Monte Carlo simulations Crystalline structure Force-field calculations Aliphatic segment |
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