Related papers: Stalled phase transition model of high-elastic pol…
We report Monte Carlo simulations of the melting of a single-polymer crystallite. We find that, unlike most atomic and molecular crystals, such crystallites can be heated appreciably above their melting temperature before they transform to…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
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…
Understanding fluctuation-induced breakages in polymers has important implications for basic and applied sciences. Here I present for the first time an analytical treatment of the thermal breakage problem of a semi-flexible polymer model…
We study folding in 16-monomer heteropolymers on the square lattice. For a given sequence, thermodynamic properties and stability of the native state are unique. However, the kinetics of folding depends on the model of dynamics adopted for…
Melting kinetics of polycrystalline materials is analyzed on the basis of a new model which explicitly couples homogeneous and heterogeneous melting mechanisms. The distinct feature of this approach lies in its ability to evaluate not only…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
Many materials containing colloids or polymers are polydisperse: They comprise particles with properties (such as particle diameter, charge, or polymer chain length) that depend continuously on one or several parameters. This review…
A phase-field description of brittle fracture is employed in the reported four-point bending analyses of monolithic and laminated glass plates. Our aims are: (i) to compare different phase-field fracture formulations applied to thin glass…
We have performed parallel tempering Monte Carlo simulations using a simple continuum heteropolymer model for proteins. All ten heteropolymer sequences which we have studied have shown first-order transitions at low temperature to ordered…
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…
Flow-stabilized solids are a class of fragile matter that forms when a dense suspension of colloids accumulates against a semi-permeable barrier, for flow rates above a critical value. In order to probe the effect of particle size on the…
The nature of the globule-coil transition of surface-confined polymers has been an issue of debate. Here this 2D collapse transition is studied through a partially directed lattice model. In the general case of polymers with positive…
We have studied the structure and free energy landscape of a semi-flexible lattice-polymer in the presence of a surface. At low temperatures coexistence of two-dimensional integer-folded crystals is observed. As the temperature is increased…
In this paper we present a thermodynamically consistent material model which is capable of modelling ductile-to brittle failure mode transition in ductile material undergoing deformations at high strain rates, and demonstrate the…
The effect of polydispersity on the freezing transition of hard spheres is examined within a moment description. At low polydispersities a single fluid-to-crystal transition is recovered. With increasing polydispersity we find a density…
Difference of degeneracy of the low-spin (LS) and high-spin (HS) states causes interesting entropy effects on spin-crossover phase transitions and charge transfer phase transitions in materials composed of the spin-crossover atoms.…
We perform molecular dynamics simulations under uniaxial tension to investigate the micromechanisms underlying strain hardening in glassy polymers. By decomposing the stress into virial components associated with pair, bond, and angle…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
The dynamical response of a tethered semiflexible polymer with self-attractive interactions and subjected to an external force field is numerically investigated by varying stiffness and self-interaction strength. The chain is confined in…