TY - JOUR
T1 - Hydrophobic polymer chain in water that undergoes a coil-to-globule transition near room temperature
AU - Hatano, I.
AU - Mochizuki, Kenji
AU - Sumi, T.
AU - Koga, K.
N1 - Funding Information:
The authors acknowledge support for this work by Grant-in-Aids for Scientific Research (KAKENSHI), Grant No. 15H05474, 25610121, 26287099, Japan and by the program for promoting the enhancement of research universities, MEXT, Japan.
Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/12/1
Y1 - 2016/12/1
N2 - A simple model of a hydrophobic polymer in water is studied. The model polymer, a chain of Lennard-Jones particles with a fixed bond length, is designed in such a way that it undergoes a coil-to-globule conformational change near room temperature upon heating in liquid water. At low temperatures (?270 K), the polymer chain under vacuum takes a globular conformation, whereas in water, it adopts an extended form. At higher temperatures (?320 K), the polymer has a more compact conformation in water than under vacuum. The same polymer chain in a nonpolar solvent is always extended and shows no sign of a coil-to-globule transformation up to 360 K. The heat-induced collapse of the polymer uniquely observed in water is not attributed to the hydrophobic effect on individual monomers, but it is correlated with the temperature dependence of the potential of mean force between two monomers at contact distance.
AB - A simple model of a hydrophobic polymer in water is studied. The model polymer, a chain of Lennard-Jones particles with a fixed bond length, is designed in such a way that it undergoes a coil-to-globule conformational change near room temperature upon heating in liquid water. At low temperatures (?270 K), the polymer chain under vacuum takes a globular conformation, whereas in water, it adopts an extended form. At higher temperatures (?320 K), the polymer has a more compact conformation in water than under vacuum. The same polymer chain in a nonpolar solvent is always extended and shows no sign of a coil-to-globule transformation up to 360 K. The heat-induced collapse of the polymer uniquely observed in water is not attributed to the hydrophobic effect on individual monomers, but it is correlated with the temperature dependence of the potential of mean force between two monomers at contact distance.
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U2 - 10.1021/acs.jpcb.6b08347
DO - 10.1021/acs.jpcb.6b08347
M3 - Article
C2 - 27933937
AN - SCOPUS:85016945307
SN - 1520-6106
VL - 120
SP - 12127
EP - 12134
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 47
ER -