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Issue 30, 2013
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Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide

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Abstract

Thermodynamic considerations based on the free energy of hydration, free energy of solvation and partition coefficient predictions of the monomer N-isopropyl-acrylamide (NIPAM) determined using various intermolecular potentials are used to elucidate the origin of hydrophobicity/hydrophilicity across the lower critical solution temperature (LCST). Thermodynamic properties are predicted for NIPAM using adaptive bias force-molecular dynamics and various popular force-fields (AMBER, OPLS-AA, CHARMM and GROMOS) at four different temperatures: below the LCST (275 K and 300 K) and above the LCST (310 K and 330 K). The effect of changes in the thermodynamic properties of the monomer NIPAM at various temperatures below and above LCST on the kinetics of conformational transition of thermo-sensitive polymers is discussed. Our findings provide encouraging prospects for understanding the LCST transition in the hydrogel poly-N-isopropylacrylamide which shows temperature-dependent conformational changes in part due to the complex interplay of hydrophilic/hydrophobic interactions.

Graphical abstract: Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide

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Publication details

The article was received on 15 Nov 2012, accepted on 28 May 2013 and first published on 29 May 2013


Article type: Paper
DOI: 10.1039/C3CP44076A
Citation: Phys. Chem. Chem. Phys., 2013,15, 12667-12673
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    Thermodynamic considerations for solubility and conformational transitions of poly-N-isopropyl-acrylamide

    G. Kamath, S. A. Deshmukh, G. A. Baker, D. C. Mancini and S. K. R. S. Sankaranarayanan, Phys. Chem. Chem. Phys., 2013, 15, 12667
    DOI: 10.1039/C3CP44076A

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