Molecular dynamics simulation of a model oligomer for poly( N-isopropylamide) in water

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 and 310 K, i.e., below and above its lower critical solution temperature (LCST) in water. Statistical analyses of the system t...

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Bibliographic Details
Published in:Chemical physics letters 2004-03, Vol.386 (1), p.123-127
Main Authors: Longhi, Giovanna, Lebon, France, Abbate, Sergio, Fornili, Sandro L.
Format: Article
Language:English
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Summary: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 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2004.01.045