Interaction Energy in Polymer Blends Containing N-1-Alkylitaconamic Acids Moiety

Fernando D. Gonzalez-Nilo, Marcela Urzua, Angel Leiva, Ligia Gargallo, Deodato Radić

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

Analysis of the interaction energy of N-1-alkylitaconamic acids to explain the miscibility behavior of polymers containing this moiety is performed. In order to calculate the interaction energy, many conformations of the N-1-alkylitaconamic acid fragments containing ethyl, propyl, butyl, hexyl, octyl, decyl, and dodecyl were selected randomly from molecular dynamic simulations. It was assumed that miscibility and other properties are determined by the enthalpy of mixing, ΔHmix, that ΔH mix is dominated by the local interactions between segments of the polymer chains, and, furthermore, that PΔVmix contribution can be ignored. The polymer miscibility is discussed by using interaction energies calculated from molecular mechanics studies on pairs of small polymer fragments. By this method and by using the Blend package (Accelrys), good correlations between the interaction energy and the Gordon Taylor constant (KGT) values for blends of poly(N-1-alkylitaconamic acids) and poly(4-vinylpyridine) previously reported are obtained. The analysis of the energies shows that Coulombic energies decay rapidly being almost "zero" as the side-chain lengths reach near eight carbon atoms. On the contrary, the van der Waals interaction (VDW) energies decay in a linear way as the length of the side chain increases. The slope of the VDW energies is an estimation of the energetic contribution per methylene unit to the blending process. The slope in this case is 570 cal/mol, which is a value very close to that experimentally reported in the literature for related systems. The blend energy was calculated, and good correlation with the experimental results is obtained.

Idioma originalInglés
Páginas (desde-hasta)1281-1291
Número de páginas11
PublicaciónJournal of Macromolecular Science - Physics
Volumen42 B
N.º6
DOI
EstadoPublicada - 1 nov 2003

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Física de la materia condensada
  • Polímeros y plásticos
  • Química de los materiales

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