Related papers: Two-dimensional lattice polymers: adaptive windows…
We consider various lattice models of polymers: lattice trees, lattice animals, and self-avoiding walks. The polymer interacts with a surface (hyperplane), receiving a unit energy reward for each site in the surface. There is an adsorption…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
In many areas of research it is interesting how lattices can be filled with particles that have no nearest neighbors, or they are in limited quantities. Examples may be found in statistical physics, chemistry, materials science, discrete…
The vibrational dynamics of a model polymer glass is studied by Molecular Dynamics simulations. The focus is on the "soft" monomers with high participation to the lower-frequency vibrational modes contributing to the thermodynamic anomalies…
We study uniform 3-star polymers with one branch tethered to an attractive surface and another branch pulled by a force away from the surface. Each branch of the 3-star lattice is modelled as a self-avoiding walk on the simple cubic lattice…
We propose a strategy for large volume non-perturbative renormalization which alleviates the window problem by reducing cut-off effects. We perform a proof-of-concept study using position space renormalization scheme and the CLS $N_f=2+1$…
Many small proteins fold via a first-order "all-or-none" transition directly from an expanded coil to a compact native state. Here we study an analogous direct freezing transition from an expanded coil to a compact crystallite for a simple…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A…
The basic idea of fast Monte Carlo (MC) simulations is to perform particle-based MC simulations with the excluded-volume interactions modeled by "soft" repulsive potentials that allow particle overlapping. This gives much faster system…
The aim of this paper is to compare results from lattice-Boltzmann and Brownian dynamics simulations of linear chain molecules. We have systematically varied the parameters that may affect the accuracy of the lattice-Boltzmann simulations,…
Dilute or semi-dilute solutions of non-intersecting self-avoiding walk (SAW) polymer chains are mapped onto a fluid of ``soft'' particles interacting via an effective pair potential between their centers of mass. This mapping is achieved by…
We consider the phase diagram of self-avoiding walks (SAW) on the simple cubic lattice subject to surface and bulk interactions, modeling an adsorbing surface and variable solvent quality for a polymer in dilute solution, respectively. We…
We review recent advances in the analysis of the Wang--Landau algorithm, which is designed for the direct Monte Carlo estimation of the density of states (DOS). In the case of a discrete energy spectrum, we present an approach based on…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
Extensions of the standard model that lead to first-order phase transitions in the early universe can produce a stochastic background of gravitational waves, which may be accessible to future detectors. Thermodynamic observables at the…
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes…
Using a recently introduced tensor network method, we study the density of states of the lattice Schwinger model, a standard testbench for lattice gauge theory numerical techniques, but also the object of recent experimental quantum…
We propose an experimental scheme to simulate and detect the properties of time-reversal invariant topological insulators, using cold atoms trapped in one-dimensional bichromatic optical lattices. This system is described by a…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…