Data di Pubblicazione:
2004
Citazione:
Molecular dynamics simulation of a model oligomer for poly(N-isopropylacrylamide) in water / G. Longhi, F. Lebon, S. Abbate, S.L. Fornili. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 386:1-3(2004), pp. 123-127.
Abstract:
Molecular dynamics (MD) has been used to simulate a dilute aqueous solution of a 50-units oligomer model for the thermoresponsive polymer poly(N-isopropylacrylamide) at 300 K and 310 K, i.e. below and above its lower critical solution temperature (LCST) in water. Statistical analyses of the system trajectories show that at 310 K the oligomer exhibits a more compact conformation than at 300 K, in qualitative agreement with experiments, and that it is surrounded by a smaller number of first-hydration-shell water molecules.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
Simulazione di dinamica molecolare ; sistemi complessi ; interazione acqua-soluto ; smart polymers ; termoresponsività
Elenco autori:
G. Longhi, F. Lebon, S. Abbate, S.L. Fornili
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