Related papers: Folding kinetics of a polymer [corrigendum]
We present Monte Carlo computer simulations for melts of semiflexible randomly knotted and randomly concatenated ring polymers on the fcc lattice and in slit confinement. Through systematic variation of the slit width at fixed melt density,…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
We discuss the validity and the outcome of a scaling hypothesis proposed by us some years ago, according to which the influence of the density on the slowing down of flow and relaxation in glassforming liquids and polymers is described…
We investigate the crystallization mechanism of a single, flexible homopolymer chain with short range attractions. For a sufficiently narrow attractive well, the system undergoes a first-order like freezing transition from an expanded…
Large-scale simulations of thermal welding of polymers are performed to investigate the rise of mechanical strength at the polymer-polymer interface with the welding time. The welding process is in the core of integrating polymeric elements…
For the estimation of transition points of finite elastic, flexible polymers with chain lengths from $13$ to $309$ monomers, we compare systematically transition temperatures obtained by the Fisher partition function zeros approach with…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
We present a novel Monte Carlo simulation of protein folding, in which all heavy atoms are represented as interacting hard spheres. This model includes all degrees of freedom relevant to folding - all sidechain and backbone torsions - and…
We compute the entanglement entropy of soft gluons in the wave function of a fast moving hadron and discuss its basic properties. We also derive the expression for entropy production in a high energy hadronic collision within the Color…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
We perform molecular-dynamics simulations for polymer melts of the coarse-grained polyvinyl alcohol model that crystallizes upon slow cooling. To establish the properties of its high temperature liquid state as a reference point, we…
Using the quantum Monte Carlo Loop algorithm, we calculate the temperature dependence of the uniform susceptibility, the specific heat, the correlation length, the generalized staggered susceptibility and magnetization of a spin-1/2 chain…
We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system is connected to a number of microscopic…
We study the conformations of polymer chains in a poor solvent, with and without bending rigidity, by means of a simple statistical mechanics model. This model can be exactly solved for chains of length up to N=55 using exact enumeration…
This work proposes an investigation of the fracturing behavior of polymer nanocomposites. Towards this end, the study leverages the analysis of a large bulk of fracture tests from the literature with the goal of critically investigating the…
We present a Monte Carlo method that efficiently computes the density of states for spin models having any number of interaction per spin. By combining a random-walk in the energy space with collective updates controlled by the…
We derive a general relation between the ground state entanglement Hamiltonian and the physical stress tensor within the path integral formalism. For spherical entangling surfaces in a CFT, we reproduce the \emph{local} ground state…
Histogram-reweighting Monte Carlo simulations were used to obtain polymer / solvent phase diagrams for lattice homopolymers of chain lengths up to r=1000 monomers. The simulation technique was based on performing a series of grand canonical…
Whereas the original Boltzmann's $H$-theorem applies to elastic collisions, its rigorous generalization to the inelastic case is still lacking. Nonetheless, it has been conjectured in the literature that the relative entropy of the velocity…
Using Monte Carlo dynamics and the Monte Carlo Histogram Method, the simple three-dimensional 27 monomer lattice copolymer is examined in depth. The thermodynamic properties of various sequences are examined contrasting the behavior of good…