Related papers: Polymer collapse and crystallization in bond fluct…
We consider a system of clusters made of elementary building blocks, monomers, and evolving via collisions between diffusing monomers and immobile composite clusters. In our model, the cluster-monomer collision can lead to the attachment of…
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…
The presence of stable topological defects in a two-dimensional (\textit{d} = 2) liquid crystal model allowing molecular reorientations in three dimensions (\textit{n} = 3) was largely believed to induce defect-mediated…
The collapse of flexible polyelectrolytes in a solution of multivalent counterions is studied by means of a two state model. The states correspond to rod-like and spherically collapsed conformations respectively. We focus on the very dilute…
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…
We investigate steady-state current fluctuations in two models of run-and-tumble particles (RTPs) on a ring of $L$ sites, for \textit{arbitrary} tumbling rate $\gamma=\tau_p^{-1}$ and density $\rho$; model I consists of standard hardcore…
We have used computer simulation to study the collapse of a hydrophobic chain in water. We find that the mechanism of collapse is much like that of a first order phase transition. The evaporation of water in the vicinity of the polymer…
Bead spring models for polymers in solution are nonlinear if either the finite extensibility of the polymer, excluded volume effects or hydrodynamic interactions between polymer segments are taken into account. For such models we use a…
Previous theories of dilute polymer solutions have failed to distinguish clearly between two very different ways of taking the long-chain limit: (I) $N \to\infty$ at fixed temperature $T$, and (II) $N \to\infty$, $T \to T_\theta$ with $x…
The coil-globule transition has been studied for A-B copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithm and by a numerical self-consistent field method. Copolymer chains of fixed length with A…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
We have studied the transition in shape of two dimensional polyampholytes using Monte Carlo simulation. We observe that polymers with randomly charged monomers get into a globular shape at lower temperatures, provided that their total…
Investigations of strain correlations at the glass transition reveal unexpected phenomena. The shear strain fluctuations show an Eshelby-strain pattern ($\,\sim \cos{(4\theta)}/r^2\,$), characteristic for elastic response, even in liquids…
The recent investigation of chains of Rydberg atoms has brought back the problem of commensurate-incommensurate transitions into the focus of current research. In 2D classical systems, or in 1D quantum systems, the commensurate melting of a…
The equilibrium thermodynamic properties of a linear polymer chain confined to a space between two impenetrable walls (lines) at a distance $D$ under various solvent conditions have been studied using series analysis and exact enumeration…
Supercooled liquid state is a particularly interesting state in that it exhibits several unusual physical properties. To illustrate, the liquid displays a single peak relaxation frequency at high temperatures, which splits into $\alpha$…
An extended polymer collapses to form a globule when subjected to a quench below the collapse transition temperature. The process begins with the formation of clusters of monomers or ``pearls''. The nascent clusters merge, resulting in…
We investigate ice polyamorphism in the context of the two-dimensional Mercedes-Benz model of water. We find a first-order phase transition between a crystalline phase and a high-density amorphous phase. Furthermore we find a reversible…
Crystals with low latent heat are predicted to melt from an entropically stabilized body-centered cubic symmetry. At this weakly first-order transition, strongly correlated fluctuations are expected to emerge, which could change the nature…
Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The required simulation time to achieve the equilibrium state is…