Related papers: Simple crystallizable bead-spring polymer model
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
We map out the solid-state morphologies formed by model soft-pearl-necklace polymers as a function of bending stiffness $k_b$ spanning the range from fully flexible to rodlike chains. The ratio of Kuhn length to bead diameter ($l_K/r_0$)…
A simple monatomic system in two dimensions with a double-well interaction potential is investigated in a wide range of temperature by molecular dynamics simulation. The system is melted and equilibrated well above the melting temperature,…
On the basis of microscopic statistical mechanics of simple liquids the orientational interaction between clusters consisting of a particle and its nearest neighbors is estimated. It is shown that there are ranges of density and temperature…
We generalize the simplest kinetically constrained model of a glass-forming liquid by softening kinetic constraints, allowing them to be violated with a small finite rate. We demonstrate that this model supports a first-order dynamical…
In this paper, we report dynamic Monte Carlo simulation results on the crystallization of crystalline/crystalline (A/B) symmetric binary polymer blend, wherein the melting temperature of A-polymer is higher than B-polymer. Crystallization…
A fresh approach to the data from experiments with hard sphere colloids yields seminal insights into the glass transition. The precise determination of the fraction of particles caged by their neighbours is unprecedented and provides…
We study the onset of rigidity near the glass transition (GT) in a short-chain polymer melt modelled by a bead-spring model, where all beads interact with Lennard-Jones potentials. The properties of the system are examined above and below…
Crystallization represents the prime example of a disorder order transition. In realistic situations, however, container walls and impurities are frequently present and hence crystallization is heterogeneously seeded. Rarely the seeds are…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
Semiflexible polymers are widely used as a paradigm for understanding structural phases in biomolecules including folding of proteins. Here, we compare bead-spring and bead-stick variants of coarse-grained semiflexible polymer models that…
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…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
We perform molecular dynamics (MD) simulations of the crystallization process in binary Lennard-Jones systems during heating and cooling to investigate atomic-scale crystallization kinetics in glass-forming materials. For the cooling…
We present the results of a quantitative study of the phase behavior of a model polymer chain with side spheres using two independent computer simulation techniques. We find that the mere addition of side spheres results in key…
We combine an analytically solvable mean-field elasto-plastic model with molecular dynamics simulations of a generic glass-former to demonstrate that, depending on their preparation protocol, amorphous materials can yield in two…
Polymorphism is ubiquitous in crystalline solids. Amorphous solids, such as glassy water and silicon, may undergo amorphous-to-amorphous transitions (AATs). The nature of AATs remains ambiguous, due to diverse system-dependent behaviors and…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
We determine the speed of a crystallisation (or more generally, a solidification) front as it advances into the uniform liquid phase after the system has been quenched into the crystalline region of the phase diagram. We calculate the front…
Ultrasoft colloids typically do not spontaneously crystallize, but rather vitrify, at high concentrations. Combining in-situ rheo-SANS experiments and numerical simulations we show that shear facilitates crystallization of colloidal star…