arXiv subjects

A. L. Owczarek

Publications and source records attributed to A. L. Owczarek.

At least 19 recordsLinked to original sources

arXiv2023

Critical behaviour of the extended-ballistic transition for pulled self-avoiding walks

In order to study long chain polymers many lattice models accommodate a pulling force applied to a particular part of the chain, often a free endpoint. This is in addition to well-studied features such as energetic interaction between the lattice polymer and a surface. However, the critical behaviour of the pulling force alone is less well studied, such as characterizing the nature of the phase transition and particularly the values of the associated exponents. We investigate a simple model of lattice polymers subject to forced extension, namely self-avoiding walks (SAWs) on the square and simple cubic lattices with one endpoint attached to an impermeable surface and a force applied to the other endpoint acting perpendicular to the surface. In the thermodynamic limit the system undergoes a transition to a ballistic phase as the force is varied and it is known that this transition occurs whenever the magnitude of the force is positive, i.e. $f>f_\text{c}=0$. Using well established scaling arguments we show that the crossover exponent $ϕ$ for the finite-size model is identical to the well-known exponent $ν_d$, which controls the scaling of the size of the polymer in $d$-dimensions. With extensive Monte Carlo simulations we test this conjecture and show that the value of $ϕ$ is indeed consistent with the known values of $ν_2 = 3/4$ and $ν_3 = 0.587 597(7)$. Scaling arguments, in turn, imply the specific heat exponent $α$ is $2/3$ in two dimensions and $0.29815(2)$ in three dimensions.

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arXiv2022

Critical scaling of lattice polymers confined to a box without endpoint restriction

We study self-avoiding walks on the square lattice restricted to a square box of side $L$ weighted by a length fugacity without restriction of their end points. This models a confined polymer in dilute solution. The model admits a phase transition between an `empty' phase, where the average length of walks are finite and the density inside large boxes goes to zero, to a `dense' phase, where there is a finite positive density. We prove various bounds on the free energy and develop a scaling theory for the phase transition based on the standard theory for unconstrained polymers. We compare this model to unrestricted walks and walks that whose endpoints are fixed at the opposite corners of a box, as well as Hamiltonian walks. We use Monte Carlo simulations to verify predicted values for three key exponents: the density exponent $α=1/2$, the finite size crossover exponent $1/ν=4/3$ and the critical partition function exponent $2-η=43/24$. This implies that the theoretical framework relating them to the unconstrained SAW problem is valid.

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arXiv2021

Polymer collapse of a self-avoiding trail model on a two-dimensional inhomogeneous lattice

The study of the effect of random impurities on the collapse of a flexible polymer in dilute solution has had recent attention with consideration of semi-stiff interacting self-avoiding walks on the square lattice. In the absence of impurities the model displays two types of collapsed phase, one of which is both anisotropically ordered and maximally dense (crystal-like). In the presence of impurities the study showed that the crystal type phase disappears. Here we investigate extended interacting self-avoiding trails on the triangular lattice with random impurities. Without impurities this model also displays two collapsed phases, one of which is maximally dense. However, this maximally dense phase is not ordered anisotropically. The trails are simulated using the flatPERM algorithm and the inhomogeneity is realised as a random fraction of the lattice that is unavailable to the trails. We calculate several thermodynamic and metric quantities to map out the phase diagram and look at how the amount of disorder affects the properties of each phase but especially the maximally dense phase. Our results indicate that while the maximally dense phase in the trail model is affected less than in the walk model it is also disrupted and becomes a denser version of the globule phase so that the model with impurities only displays no more than one true thermodynamic collapsed phase.

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arXiv2018

Adsorption of neighbor-avoiding walks on the simple cubic lattice

We investigate neighbor-avoiding walks on the simple cubic lattice in the presence of an adsorbing surface. This class of lattice paths has been less studied using Monte Carlo simulations. Our investigation follows on from our previous results using self-avoiding walks and self-avoiding trails. The connection is that neighbor-avoiding walks are equivalent to the infinitely repulsive limit of self-avoiding walks with monomer-monomer interactions. Such repulsive interactions can be seen to enhance the excluded volume effect. We calculate the critical behavior of the adsorption transition for neighbor-avoiding walks, finding a critical temperature $T_{\text a}=3.274(9)$ and a crossover exponent $ϕ=0.482(13)$, which is consistent with the exponent for self-avoiding walks and trails, leading to an overall combined estimate for three dimensions of $ϕ_\text{3D}=0.484(7)$. While questions of universality have previously been raised regarding the value of adsorption exponents in three dimensions, our results indicate that the value of $ϕ$ in the strongly repulsive regime does not differ from its non-interacting value. However, it is clearly different from the mean-field value of $1/2$ and therefore not super-universal.

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arXiv2017

Universality of crossover scaling for the adsorption transition of lattice polymers

Recently, it has been proposed that the adsorption transition for a single polymer in dilute solution, modeled by lattice walks in three dimensions, is not universal with respect to inter-monomer interactions. It has also been conjectured that key critical exponents $ϕ$, measuring the growth of the contacts with the surface at the adsorption point, and $1/δ$, which measures the finite-size shift of the critical temperature, are not the same. However, applying standard scaling arguments the two key critical exponents should be identical, thus pointing to a potential breakdown of these standard scaling arguments. This is in contrast to the well studied situation in two dimensions, where there are exact results from conformal field theory: these exponents are both accepted to be $1/2$ and universal. We use the flatPERM algorithm to simulate self-avoiding walks and trails on the hexagonal, square and simple cubic lattices up to length $1024$ to investigate these claims. Walks can be seen as a repulsive limit of inter-monomer interaction for trails, allowing us to probe the universality of adsorption. For each model we analyze several thermodynamic properties to produce different methods of estimating the critical temperature and the key exponents. We test our methodology on the two-dimensional cases and the resulting spread in values for $ϕ$ and $1/δ$ indicates that there is a systematic error that exceeds the statistical error usually reported. We further suggest a methodology for consistent estimation of the key adsorption exponents which gives $ϕ=1/δ=0.484(4)$ in three dimensions. We conclude that in three dimensions these critical exponents indeed differ from the mean-field value of $1/2$, but cannot find evidence that they differ from each other. Importantly, we also find no substantive evidence of any non-universality in the polymer adsorption transition.

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arXiv2014

A semi-flexible attracting-segment model of three-dimensional polymer collapse

Recently it has been shown that a two-dimensional model of self-attracting polymers based on attracting segments with the addition of stiffness displays three phases: a swollen phase, a globular, liquid-like phase, and an anisotropic crystal-like phase. Here, we consider the attracting segment model in three dimensions with the addition of stiffness. While we again identify a swollen and two distinct collapsed phases, we find that both collapsed phases are anisotropic, so that there is no phase in which the polymer resembles a disordered liquid drop. Moreover all the phase transitions are first order.

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arXiv2013

Numerical simulation of a lattice polymer model at its integrable point

We revisit an integrable lattice model of polymer collapse using numerical simulations. This model was first studied by Blöte and Nienhuis in J. Phys. A. {\bf 22}, 1415 (1989) and it describes polymers with some attraction, providing thus a model for the polymer collapse transition. At a particular set of Boltzmann weights the model is integrable and the exponents $ν=12/23\approx 0.522$ and $γ=53/46\approx 1.152$ have been computed via identification of the scaling dimensions $x_t=1/12$ and $x_h=-5/48$. We directly investigate the polymer scaling exponents via Monte Carlo simulations using the PERM algorithm. By simulating this polymer model for walks up to length 4096 we find $ν=0.576(6)$ and $γ=1.045(5)$, which are clearly different from the predicted values. Our estimate for the exponent $ν$ is compatible with the known $θ$-point value of 4/7 and in agreement with very recent numerical evaluation by Foster and Pinettes.

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arXiv2012

Self-avoiding trails with nearest neighbour interactions on the square lattice

Self-avoiding walks and self-avoiding trails, two models of a polymer coil in dilute solution, have been shown to be governed by the same universality class. On the other hand, self-avoiding walks interacting via nearest-neighbour contacts (ISAW) and self-avoiding trails interacting via multiply-visited sites (ISAT) are two models of the coil-globule, or collapse transition of a polymer in dilute solution. On the square lattice it has been established numerically that the collapse transition of each model lies in a different universality class. The models differ in two substantial ways. They differ in the types of subsets of random walk configurations utilised (site self-avoidance versus bond self-avoidance) and in the type of attractive interaction. It is therefore of some interest to consider self-avoiding trails interacting via nearest neighbour attraction (INNSAT) in order to ascertain the source for the difference in the collapse universality class. Using the flatPERM algorithm, we have performed computer simulations of this model. We present numerical evidence that the singularity in the free energy of INNSAT at the collapse transition has a similar exponent to that of the ISAW model rather than the ISAT model. This would indicate that the type of interaction used in ISAW and ISAT is the source of the difference in universality class.

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arXiv2012

Weighting of topologically different interactions in a model of two-dimensional polymer collapse

We study by computer simulation a recently introduced generalised model of self-interacting self-avoiding trails on the square lattice that distinguishes two topologically different types of self-interaction: namely crossings where the trail passes across itself and collisions where the lattice path visits the same site without crossing. This model generalises the canonical interacting self-avoiding trail model of polymer collapse which has a strongly divergent specific heat at its transition point. We confirm the recent prediction that the asymmetry does not affect the universality class for a range of asymmetry. Certainly, where the weighting of collisions outweighs that of crossings this is well supported numerically. When crossings are weighted heavily relative to collisions the collapse transition reverts to the canonical theta-point-like behaviour found in interacting self-avoiding walks.

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arXiv2008

Pulling self-interacting polymers in two-dimensions

We investigate a two-dimensional problem of an isolated self-interacting end-grafted polymer, pulled by one end. In the thermodynamic limit, we find that the model has only two different phases, namely a collapsed phase and a stretched phase. We show that the phase diagram obtained by Kumar {\it at al.\} [Phys. Rev. Lett. {\bf 98}, 128101 (2007)] for small systems, where differences between various statistical ensembles play an important role, differ from the phase diagram obtained here in the thermodynamic limit.

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arXiv2008

A self-interacting partially directed walk subject to a force

We consider a directed walk model of a homopolymer (in two dimensions) which is self-interacting and can undergo a collapse transition, subject to an applied tensile force. We review and interpret all the results already in the literature concerning the case where this force is in the preferred direction of the walk. We consider the force extension curves at different temperatures as well as the critical-force temperature curve. We demonstrate that this model can be analysed rigorously for all key quantities of interest even when there may not be explicit expressions for these quantities available. We show which of the techniques available can be extended to the full model, where the force has components in the preferred direction and the direction perpendicular to this. Whilst the solution of the generating function is available, its analysis is far more complicated and not all the rigorous techniques are available. However, many results can be extracted including the location of the critical point which gives the general critical-force temperature curve. Lastly, we generalise the model to a three-dimensional analogue and show that several key properties can be analysed if the force is restricted to the plane of preferred directions.

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arXiv2008

Polymers with self-attraction and stiffness: a generic phase structure

Recently it has been shown that a two-dimensional model of self-attracting polymers based on attracting segments displays two phase transitions, a theta-like collapse between swollen polymers and a globular state and another between the globular state and a polymer crystal. On the other hand, the canonical model based on attracting monomers on lattice sites displays only one: the standard tricritical theta collapse transition. Here we show that by considering both models with the addition of stiffness the two models display the same generic phase diagram. In fact we claim that any two-dimensional model of a self-attracting single polymer in solution based upon a fully volume-excluded backbone with isotropic short range attraction should show this same phase structure. We point to the model of hydrogen bonded polymers to demonstrate this observation. In three dimensions we note that more than one crystalline phase may occur.

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arXiv2008

Scaling of the atmosphere of self-avoiding walks

The number of free sites next to the end of a self-avoiding walk is known as the atmosphere. The average atmosphere can be related to the number of configurations. Here we study the distribution of atmospheres as a function of length and how the number of walks of fixed atmosphere scale. Certain bounds on these numbers can be proved. We use Monte Carlo estimates to verify our conjectures. Of particular interest are walks that have zero atmosphere, which are known as trapped. We demonstrate that these walks scale in the same way as the full set of self-avoiding walks, barring an overall constant factor.

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arXiv2007

Exact Solution of Semi-Flexible and Super-Flexible Interacting Partially Directed Walks

We provide the exact generating function for semi-flexible and super-flexible interacting partially directed walks and also analyse the solution in detail. We demonstrate that while fully flexible walks have a collapse transition that is second order and obeys tricritical scaling, once positive stiffness is introduced the collapse transition becomes first order. This confirms a recent conjecture based on numerical results. We note that the addition of an horizontal force in either case does not affect the order of the transition. In the opposite case where stiffness is discouraged by the energy potential introduced, which we denote the super-flexible case, the transition also changes, though more subtly, with the crossover exponent remaining unmoved from the neutral case but the entropic exponents changing.

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arXiv2007

On the location of the surface-attached globule phase in collapsing polymers

We investigate the existence and location of the surface phase known as the "Surface-Attached Globule" (SAG) conjectured previously to exist in lattice models of three-dimensional polymers when they are attached to a wall that has a short range potential. The bulk phase, where the attractive intra-polymer interactions are strong enough to cause a collapse of the polymer into a liquid-like globule and the wall either has weak attractive or repulsive interactions, is usually denoted Desorbed-Collapsed or DC. Recently this DC phase was conjectured to harbour two surface phases separated by a boundary where the bulk free energy is analytic while the surface free energy is singular. The surface phase for more attractive values of the wall interaction is the SAG phase. We discuss more fully the properties of this proposed surface phase and provide Monte Carlo evidence for self-avoiding walks up to length 256 that this surface phase most likely does exist. Importantly, we discuss alternatives for the surface phase boundary. In particular, we conclude that this boundary may lie along the zero wall interaction line and the bulk phase boundaries rather than any new phase boundary curve.

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arXiv2007

Finite-size scaling functions for directed polymers confined between attracting walls

The exact solution of directed self-avoiding walks confined to a slit of finite width and interacting with the walls of the slit via an attractive potential has been calculated recently. The walks can be considered to model the polymer-induced steric stabilisation and sensitised floculation of colloidal dispersions. The large width asymptotics led to a phase diagram different to that of a polymer attached to, and attracted to, a single wall. The question that arises is: can one interpolate between the single wall and two wall cases? In this paper we calculate the exact scaling functions for the partition function by considering the two variable asymptotics of the partition function for simultaneous large length and large width. Consequently, we find the scaling functions for the force induced by the polymer on the walls. We find that these scaling functions are given by elliptic theta-functions. In some parts of the phase diagram there is more a complex crossover between the single wall and two wall cases and we elucidate how this happens.

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arXiv2007

Controlling Secondary Structures of Bio-Polymers with Hydrogen-Like Bonding

We present results for a lattice model of bio-polymers where the type of $β$-sheet formation can be controlled by different types of hydrogen bonds depending on the relative orientation of close segments of the polymer. Tuning these different interaction strengths leads to low-temperature structures with different types of orientational order. We perform simulations of this model and so present the phase diagram, ascertaining the nature of the phases and the order of the transitions between these phases.

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arXiv2006

Collapse transition of self-avoiding trails on the square lattice

The collapse transition of an isolated polymer has been modelled by many different approaches, including lattice models based on self-avoiding walks and self-avoiding trails. In two dimensions, previous simulations of kinetic growth trails, which map to a particular temperature of interacting self-avoiding trails, showed markedly different behaviour for what was argued to be the collapse transition than that which has been verified for models based of self-avoiding walks. On the other hand, it has been argued that kinetic growth trails represent a special simulation that does not give the correct picture of the standard equilibrium model. In this work we simulate the standard equilibrium interacting self-avoiding trail model on the square lattice up to lengths over $2,000,000$ steps and show that the results of the kinetic growth simulations are, in fact, entirely in accord with standard simulations of the temperature dependent model. In this way we verify that the collapse transition of interacting self-avoiding walks and trails are indeed in different universality classes in two dimensions.

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