Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units

[Display omitted] •PNIPAM and PS oligomers and their co-polymers are simulated in water below and above the PNIPAM LCST.•LCST of pure PNIPAM is strongly associated with structural changes in the proximal water molecules.•Coil-to-globule transition in PNIPAM present in co-polymers promotes faster deh...

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Veröffentlicht in:	Computational materials science 2017-01, Vol.126 (C), p.191-203
Hauptverfasser:	Singh, Rahul, Deshmukh, Sanket A., Kamath, Ganesh, Sankaranarayanan, Subramanian K.R.S., Balasubramanian, Ganesh
Format:	Artikel
Sprache:	eng
Schlagworte:	Coiling Computer simulation Copolymerization Copolymers Hydrogen bonding Molecular dynamics Oligomers Polymers Polystyrene resins Radial distribution function Solubility
Online-Zugang:	Volltext
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