Hydrophobic polymer chain in water that undergoes a coil-to-globule transition near room temperature

I. Hatano, K. Mochizuki, Tomonari Sumi, Kenichiro Koga

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)12127-12134
Number of pages8
JournalJournal of Physical Chemistry B
Volume120
Issue number47
DOIs
Publication statusPublished - Dec 1 2016

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globules
Polymers
coils
Temperature
Water
polymers
room temperature
water
Vacuum
Conformations
Heat Exhaustion
monomers
Monomers
vacuum
Bond length
Heating
heat
temperature dependence
heating
Liquids

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Hydrophobic polymer chain in water that undergoes a coil-to-globule transition near room temperature. / Hatano, I.; Mochizuki, K.; Sumi, Tomonari; Koga, Kenichiro.

In: Journal of Physical Chemistry B, Vol. 120, No. 47, 01.12.2016, p. 12127-12134.

Research output: Contribution to journalArticle

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