8 research outputs found
Collapsed 2-Dimensional Polymers on a Cylinder
Single partially confined collapsed polymers are studied in two dimensions.
They are described by self-avoiding random walks with nearest-neighbour
attractions below the -point, on the surface of an infinitely long
cylinder. For the simulations we employ the pruned-enriched-Rosenbluth method
(PERM). The same model had previously been studied for free polymers (infinite
lattice, no boundaries) and for polymers on finite lattices with periodic
boundary conditions. We verify the previous estimates of bulk densities, bulk
free energies, and surface tensions. We find that the free energy of a polymer
with fixed length has, for , a minimum at a finite cylinder
radius which diverges as . Furthermore, the surface
tension vanishes roughly as for with
. The density in the interior of a globule scales as
with .Comment: 4 pages, 8 figure
First-order scaling near a second-order phase transition: Tricritical polymer collapse
The coil-globule transition of an isolated polymer has been well established
to be a second-order phase transition described by a standard tricritical O(0)
field theory. We provide compelling evidence from Monte Carlo simulations in
four dimensions, where mean-field theory should apply, that the approach to
this (tri)critical point is dominated by the build-up of first-order-like
singularities masking the second-order nature of the coil-globule transition:
the distribution of the internal energy having two clear peaks that become more
distinct and sharp as the tricritical point is approached. However, the
distance between the peaks slowly decays to zero. The evidence shows that the
position of this (pseudo) first-order transition is shifted by an amount from
the tricritical point that is asymptotically much larger than the width of the
transition region. We suggest an explanation for the apparently contradictory
scaling predictions in the literature.Comment: 4 pages, 2 figures included in tex
Phase Transitions of Single Semi-stiff Polymer Chains
We study numerically a lattice model of semiflexible homopolymers with
nearest neighbor attraction and energetic preference for straight joints
between bonded monomers. For this we use a new algorithm, the "Pruned-Enriched
Rosenbluth Method" (PERM). It is very efficient both for relatively open
configurations at high temperatures and for compact and frozen-in low-T states.
This allows us to study in detail the phase diagram as a function of
nn-attraction epsilon and stiffness x. It shows a theta-collapse line with a
transition from open coils to molten compact globules (large epsilon) and a
freezing transition toward a state with orientational global order (large
stiffness x). Qualitatively this is similar to a recently studied mean field
theory (Doniach et al. (1996), J. Chem. Phys. 105, 1601), but there are
important differences. In contrast to the mean field theory, the
theta-temperature increases with stiffness x. The freezing temperature
increases even faster, and reaches the theta-line at a finite value of x. For
even stiffer chains, the freezing transition takes place directly without the
formation of an intermediate globule state. Although being in contrast with
mean filed theory, the latter has been conjectured already by Doniach et al. on
the basis of low statistics Monte Carlo simulations. Finally, we discuss the
relevance of the present model as a very crude model for protein folding.Comment: 11 pages, Latex, 8 figure
Four-dimensional polymer collapse II: Pseudo-First-Order Transition in Interacting Self-avoiding Walks
In earlier work we provided the first evidence that the collapse, or
coil-globule, transition of an isolated polymer in solution can be seen in a
four-dimensional model. Here we investigate, via Monte Carlo simulations, the
canonical lattice model of polymer collapse, namely interacting self-avoiding
walks, to show that it not only has a distinct collapse transition at finite
temperature but that for any finite polymer length this collapse has many
characteristics of a rounded first-order phase transition. However, we also
show that there exists a `-point' where the polymer behaves in a simple
Gaussian manner (which is a critical state), to which these finite-size
transition temperatures approach as the polymer length is increased. The
resolution of these seemingly incompatible conclusions involves the argument
that the first-order-like rounded transition is scaled away in the
thermodynamic limit to leave a mean-field second-order transition. Essentially
this happens because the finite-size \emph{shift} of the transition is
asymptotically much larger than the \emph{width} of the pseudo-transition and
the latent heat decays to zero (algebraically) with polymer length. This
scenario can be inferred from the application of the theory of Lifshitz,
Grosberg and Khokhlov (based upon the framework of Lifshitz) to four
dimensions: the conclusions of which were written down some time ago by
Khokhlov. In fact it is precisely above the upper critical dimension, which is
3 for this problem, that the theory of Lifshitz may be quantitatively
applicable to polymer collapse.Comment: 30 pages, 14 figures included in tex
Geometrical Properties of Two-Dimensional Interacting Self-Avoiding Walks at the Theta-Point
We perform a Monte Carlo simulation of two-dimensional N-step interacting
self-avoiding walks at the theta point, with lengths up to N=3200. We compute
the critical exponents, verifying the Coulomb-gas predictions, the theta-point
temperature T_theta = 1.4986(11), and several invariant size ratios. Then, we
focus on the geometrical features of the walks, computing the instantaneous
shape ratios, the average asphericity, and the end-to-end distribution
function. For the latter quantity, we verify in detail the theoretical
predictions for its small- and large-distance behavior.Comment: 23 pages, 4 figure
Parallel Excluded Volume Tempering for Polymer Melts
We have developed a technique to accelerate the acquisition of effectively
uncorrelated configurations for off-lattice models of dense polymer melts which
makes use of both parallel tempering and large scale Monte Carlo moves. The
method is based upon simulating a set of systems in parallel, each of which has
a slightly different repulsive core potential, such that a thermodynamic path
from full excluded volume to an ideal gas of random walks is generated. While
each system is run with standard stochastic dynamics, resulting in an NVT
ensemble, we implement the parallel tempering through stochastic swaps between
the configurations of adjacent potentials, and the large scale Monte Carlo
moves through attempted pivot and translation moves which reach a realistic
acceptance probability as the limit of the ideal gas of random walks is
approached. Compared to pure stochastic dynamics, this results in an increased
efficiency even for a system of chains as short as monomers, however
at this chain length the large scale Monte Carlo moves were ineffective. For
even longer chains the speedup becomes substantial, as observed from
preliminary data for
Exact Enumeration Study of Free Energies of Interacting Polygons and Walks in Two Dimensions
We present analyses of substantially extended series for both interacting
self-avoiding walks (ISAW) and polygons (ISAP) on the square lattice. We argue
that these provide good evidence that the free energies of both linear and ring
polymers are equal above the theta-temperature, extending the application of a
theorem of Tesi et. al. to two dimensions. Below the -temperature the
conditions of this theorem break down, in contradistinction to three
dimensions, but an analysis of the ratio of the partition functions for ISAP
and ISAW indicates that the free energies are in fact equal at all temperatures
to at least within 1%. Any perceived difference can be interpreted as the
difference in the size of corrections-to-scaling in both problems. This may be
used to explain the vastly different values of the cross-over exponent
previously estimated for ISAP to that predicted theoretically, and numerically
confirmed, for ISAW. An analysis of newly extended neighbour-avoiding SAW
series is also given.Comment: 28 pages, 2 figure