arXiv subjects

Johannes Zierenberg

Publications and source records attributed to Johannes Zierenberg.

35 records · Page 2Linked to original sources

arXiv2018

From particle condensation to polymer aggregation

We draw an analogy between droplet formation in dilute particle and polymer systems. Our arguments are based on finite-size scaling results from studies of a two-dimensional lattice gas to three-dimensional bead-spring polymers. To set the results in perspective, we compare with in part rigorous theoretical scaling laws for canonical condensation in a supersaturated gas at fixed temperature, and derive corresponding scaling predictions for an undercooled gas at fixed density. The latter allows one to efficiently employ parallel multicanonical simulations and to reach previously not accessible scaling regimes. While the asymptotic scaling can not be observed for the comparably small polymer system sizes, they demonstrate an intermediate scaling regime also observable for particle condensation. Altogether, our extensive results from computer simulations provide clear evidence for the close analogy between particle condensation and polymer aggregation in dilute systems.

cond-mat.stat-mech↗

arXiv2018

Percolation thresholds and fractal dimensions for square and cubic lattices with long-range correlated defects

We study long-range power-law correlated disorder on square and cubic lattices. In particular, we present high-precision results for the percolation thresholds and the fractal dimension of the largest clusters as function of the correlation strength. The correlations are generated using a discrete version of the Fourier filtering method. We consider two different metrics to set the length scales over which the correlations decay, showing that the percolation thresholds are highly sensitive to such system details. By contrast, we verify that the fractal dimension $d_{\rm f}$ is a universal quantity and unaffected by the choice of metric. We also show that for weak correlations, its value coincides with that for the uncorrelated system. In two dimensions we observe a clear increase of the fractal dimension with increasing correlation strength, approaching $d_{\rm f}\rightarrow 2$. The onset of this change does not seem to be determined by the extended Harris criterion.

cond-mat.stat-mech↗

arXiv2017

Transition barrier at a first-order phase transition in the canonical and microcanonical ensemble

We compare the transition barrier that accompanies a first-order phase transition in the canonical and microcanonical ensemble. This is directly encoded in the probability distributions of standard Metropolis Monte Carlo simulations and a proper microcanonical sampling technique. For the example of droplet formation, we find that in both ensembles the transition barrier scales as expected but that the barrier is much smaller in the microcanonical ensemble. In addition its growth with system size is weaker which will enhance this difference for larger systems. We provide an intuitive physical explanation for this observation.

cond-mat.stat-mech↗

arXiv2017

Massively parallel multicanonical simulations

Generalized-ensemble Monte Carlo simulations such as the multicanonical method and similar techniques are among the most efficient approaches for simulations of systems undergoing discontinuous phase transitions or with rugged free- energy landscapes. As Markov chain methods, they are inherently serial computationally. It was demonstrated recently, however, that a combination of independent simulations that communicate weight updates at variable intervals allows for the efficient utilization of parallel computational resources for multicanonical simulations. Implementing this approach for the many-thread architecture provided by current generations of graphics processing units (GPUs), we show how it can be efficiently employed with of the order of $10^4$ parallel walkers and beyond, thus constituting a versatile tool for Monte Carlo simulations in the era of massively parallel computing. We provide the fully documented source code for the approach applied to the paradigmatic example of the two-dimensional Ising model as starting point and reference for practitioners in the field.

physics.comp-ph↗

arXiv2017

Canonical free-energy barrier of particle and polymer cluster formation

A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with a proper definition of the cluster boundary. Here, we demonstrate a shape-free determination of the free energy for temperature-driven cluster formation in particle as well as polymer systems. Combined with rigorous results on equilibrium droplet formation, this allows for a well-defined finite-size scaling analysis of the effective interfacial free energy at fixed density. We first verify the theoretical predictions for the formation of a liquid droplet in a supersaturated particle gas by generalized-ensemble Monte Carlo simulations of a Lennard-Jones system. Going one step further, we then generalize this approach to cluster formation in a dilute polymer solution. Our results suggest an analogy with particle condensation, when the macromolecules are interpreted as extended particles.

cond-mat.stat-mech↗

arXiv2016

Effect of grafting on the binding transition of two flexible polymers

We investigate the binding transition of two flexible polymers grafted to a steric surface with closeby end points. While free polymers show a discontinuous transition, grafting to a steric flat surface leads to a continuous binding transition. This is supported by results from Metropolis and parallel multicanonical simulations. A combination of canonical and microcanonical analyses reveals that the change in transition order can be understood in terms of the reduced translational entropy of the unbound high-temperature phase upon grafting.

cond-mat.soft↗

arXiv2016

Finite-size scaling of Lennard-Jones droplet formation at fixed density

We reaccess the droplet condensation-evaporation transition of a three-dimensional Lennard-Jones system upon a temperature change. With the help of parallel multicanonical simulations we obtain precise estimates of the transition temperature and the width of the transition for systems with up to 2048 particles. This allows us to supplement previous observations of finite-size scaling regimes with a clearer picture also for the case of a continuous particle model.

cond-mat.soft↗

arXiv2016

Numerical test of finite-size scaling predictions for the droplet condensation-evaporation transition

We numerically study the finite-size droplet condensation-evaporation transition in two dimensions. We consider and compare two orthogonal approaches, namely at fixed temperature and at fixed density, making use of parallel multicanonical simulations. The equivalence between Ising model and lattice gas allows us to compare to analytical predictions. We recover the known background density (at fixed temperature) and transition temperature (at fixed density) in the thermodynamic limit and compare our finite-size deviations to the predicted leading-order finite-size corrections.

cond-mat.stat-mech↗

arXiv2015

Exploring different regimes in finite-size scaling of the droplet condensation-evaporation transition

We present a finite-size scaling analysis of the droplet condensation-evaporation transition of a lattice gas (in two and three dimensions) and a Lennard-Jones gas (in three dimensions) at fixed density. Parallel multicanonical simulations allow sampling of the required system sizes with precise equilibrium estimates. In the limit of large systems, we verify the theoretical leading-order scaling prediction for both the transition temperature and the finite-size rounding. In addition, we present an emerging intermediate scaling regime, consistent in all considered cases and with similar recent observations for polymer aggregation. While the intermediate regime locally may show a different effective scaling, we show that it is a gradual crossover to the large-system scaling behavior by including empirical higher-order corrections. This implies that care has to be taken when considering scaling ranges, possibly leading to completely wrong predictions for the thermodynamic limit. In this study, we consider a crossing of the phase boundary orthogonal to the usual fixed temperature studies. We show that this is an equivalent approach and, under certain conditions, may show smaller finite-size corrections.

cond-mat.soft↗

arXiv2015

Parallel multicanonical study of the three-dimensional Blume-Capel model

We study the thermodynamic properties of the three-dimensional Blume-Capel model on the simple cubic lattice by means of computer simulations. In particular, we implement a parallelized variant of the multicanonical approach and perform simulations by keeping a constant temperature and crossing the phase boundary along the crystal-field axis. We obtain numerical data for several temperatures in both the first- and second-order regime of the model. Finite-size scaling analyses provide us with transition points and the dimensional scaling behavior in the numerically demanding first-order regime, as well as a clear verification of the expected Ising universality in the respective second-order regime. Finally, we discuss the scaling behavior in the vicinity of the tricritical point.

cond-mat.stat-mech↗

arXiv2015

From amorphous aggregates to polymer bundles: The role of stiffness on structural phases in polymer aggregation

We study the aggregation transition of a finite theta-polymer system in dependence on the bending stiffness $κ$ with the help of parallel multicanonical simulations. In order to distinguish amorphous aggregates from polymer bundles we introduce an order parameter, measuring the correlation of the end-to-end vectors. With the help of this order parameter, we construct generic $T$-$κ$ phase diagrams for systems with $2$ and $8$ polymers and discuss the occurring phases from amorphous aggregates to bundle structures. For an intermediate stiffness range we find multiple aggregated phases which change with increasing number of polymers and discuss their nature with the help of microcanonical analyses. We show that the stiffness of semiflexible theta polymers is the distinguishing parameter for the emergent structural motifs.

cond-mat.soft↗

arXiv2014

Aggregation of theta-polymers in spherical confinement

We investigate the aggregation transition of theta polymers in spherical confinement with multicanonical simulations. This allows for a systematic study of the effect of density on the aggregation transition temperature for up to 24 monodisperse polymers. Our results for solutions in the dilute regime show that polymers can be considered isolated for all temperatures larger than the aggregation temperature, which is shown to be a function of the density. The resulting competition between single-polymer collapse and aggregation yields the lower temperature bound of the isolated chain approximation. We provide entropic and energetic arguments to describe the density dependence and finite-size effects of the aggregation transition for monodisperse solutions in finite systems. This allows us to estimate the aggregation transition temperature of dilute systems in a spherical cavity, using a few simulations of small, sufficiently dilute polymer systems.

cond-mat.soft↗

arXiv2014

Application of the parallel multicanonical method to lattice gas condensation

We present the speedup from a novel parallel implementation of the multicanonical method on the example of a lattice gas in two and three dimensions. In this approach, all cores perform independent equilibrium runs with identical weights, collecting their sampled histograms after each iteration in order to estimate consecutive weights. The weights are then redistributed to all cores. These steps are repeated until the weights are converged. This procedure benefits from a minimum of communication while distributing the necessary amount of statistics efficiently. Using this method allows us to study a broad temperature range for a variety of large and complex systems. Here, a gas is modeled as particles on the lattice, which interact only with their nearest neighbors. For a fixed density this model is equivalent to the Ising model with fixed magnetization. We compare our results to an analytic prediction for equilibrium droplet formation, confirming that a single macroscopic droplet forms only above a critical density.

cond-mat.stat-mech↗

arXiv2013

Scaling Properties of Parallelized Multicanonical Simulations

We implemented a parallel version of the multicanonical algorithm and applied it to a variety of systems with phase transitions of first and second order. The parallelization relies on independent equilibrium simulations that only communicate when the multicanonical weight function is updated. That way, the Markov chains efficiently sample the temporary distributions allowing for good estimations of consecutive weight functions. The systems investigated range from the well known Ising and Potts spin systems to bead-spring polymers. We estimate the speedup with increasing number of parallel processes. Overall, the parallelization is shown to scale quite well. In the case of multicanonical simulations of the $q$-state Potts model ($q\ge6$) and multimagnetic simulations of the Ising model, the optimal performance is limited due to emerging barriers.

physics.comp-ph↗

arXiv2012

Scaling Properties of a Parallel Implementation of the Multicanonical Algorithm

The multicanonical method has been proven powerful for statistical investigations of lattice and off-lattice systems throughout the last two decades. We discuss an intuitive but very efficient parallel implementation of this algorithm and analyze its scaling properties for discrete energy systems, namely the Ising model and the 8-state Potts model. The parallelization relies on independent equilibrium simulations in each iteration with identical weights, merging their statistics in order to obtain estimates for the successive weights. With good care, this allows faster investigations of large systems, because it distributes the time-consuming weight-iteration procedure and allows parallel production runs. We show that the parallel implementation scales very well for the simple Ising model, while the performance of the 8-state Potts model, which exhibits a first-order phase transition, is limited due to emerging barriers and the resulting large integrated autocorrelation times. The quality of estimates in parallel production runs remains of the same order at same statistical cost.

cond-mat.stat-mech↗

arXiv2012

Influence of lattice disorder on the structure of persistent polymer chains

We study the static properties of a semiflexible polymer exposed to a quenched random environment by means of computer simulations. The polymer is modeled as two-dimensional Heisenberg chain. For the random environment we consider hard disks arranged on a square lattice. We apply an off-lattice growth algorithm as well as the multicanonical Monte Carlo method to investigate the influence of both disorder occupation probability and polymer stiffness on the equilibrium properties of the polymer. We show that the additional length scale induced by the stiffness of the polymer extends the well-known phenomenology considerably. The polymer's response to the disorder is either contraction or extension depending on the ratio of polymer stiffness and void space extension. Additionally, the periodic structure of the lattice is reflected in the observables that characterize the polymer.

cond-mat.soft↗

arXiv2012

Simulating flexible polymers in a potential of randomly distributed hard disks

We perform equilibrium computer simulations of a two-dimensional pinned flexible polymer exposed to a quenched disorder potential consisting of hard disks. We are especially interested in the high-density regime of the disorder, where subtle structures such as cavities and channels play a central role. We apply an off-lattice growth algorithm proposed by Garel and Orland [J. Phys. A 23, L621 (1990)], where a distribution of polymers is constructed in parallel by growing each of them monomer by monomer. In addition we use a multicanonical Monte Carlo method in order to cross-check the results of the growth algorithm. We measure the end-to-end distribution and the tangent-tangent correlations. We also investigate the scaling behavior of the mean square end-to-end distance in dependence of the monomer number. While the influence of the potential in the low-density case is merely marginal, it dominates the configurational properties of the polymer for high densities.

cond-mat.soft↗