The effect of chain stiffness on the phase behaviour
of isolated homopolymers
Jonathan P. K. Doye, Richard P. Sear and Daan Frenkel
J. Chem. Phys. 108, 2134-2142 (1998)
Abstract
We have studied the thermodynamics of isolated homopolymer chains of varying
stiffness using a lattice model.
A complex phase behaviour is found; phases include chain-folded `crystalline'
structures, the disordered globule and the coil.
It is found, in agreement with recent theoretical calculations,
that the temperature at which the solid-globule transition occurs
increases with chain stiffness, whilst the $\theta$-point has only a
weak dependence on stiffness.
Therefore, for sufficiently stiff chains there is no globular phase
and the polymer passes directly from the solid to the coil.
This effect is analogous to the disappearance of the liquid phase observed for simple
atomic systems as the range of the potential is decreased.
The full paper is available from JCP online or the
Los Alamos preprint server.
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