Please use this identifier to cite or link to this item: http://www.repositorio.ufop.br/handle/123456789/838
Title: Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO).
Authors: Ferreira, Beatriz Alves
Santos, Helio Ferreira dos
Bernardes, Américo Tristão
Silva, Glaura Goulart
Almeida, Wagner Batista de
Issue Date: 1999
Citation: FERREIRA, B. A. et al. Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO). Chemical Physics Letters, v. 307, n.1-2, p.95-101, 1999. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0009261499005011>. Acesso em: 14 jun. 2012.
Abstract: Molecular mechanics and molecular dynamics simulations were applied in order to study the behaviour of poly ethylene. oxide PEO in different temperatures and solvents. It was found that over the temperature range of 50–500 K the equilibrium structure of PEO is folded. Both kinetic and potential energies increase with temperature. The behaviour of PEO . in two different solvents – CHCl « s5 and H O « s80 – was found to be similar, with the folded structure observed 32 in equilibrium. The solvation energy calculated using the GBrSA model yielded essentially the same value in CHCl and H2O.
URI: http://www.repositorio.ufop.br/handle/123456789/838
ISSN: 00092614
metadata.dc.rights.license: O Periódico Chemical Physics Letters concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3286990916979.
Appears in Collections:DEFIS - Artigos publicados em periódicos

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