Related papers: Minimal energy packings and collapse of sticky tan…
We extend recent studies of the minimal energy packings of short flexible polymers with hard-core-like repulsions and short-range attractions to include bond-angle interactions with the aim of describing the collapsed conformations of…
Collapse of the polymer chain upon the sharp decrease of solvent quality is studied. During collapse, any pair of polymer units appearing in a sufficiently close vicinity in space has the possibility with a certain probability to form an…
We study structural properties of a ring polymeric melt confined in a film in comparison to a linear counterpart using molecular dynamics simulations. Local structure orderings of ring and linear polymers in the vicinity of the surface are…
We generalize a recently investigated lattice model of semiflexible polymers formed under equilibrium polymerization in a solution and conduct a comprehensive investigation of its melting properties. The model is characterized by six…
We investigate the tight packing of nematic polymers inside a confining hard sphere. We model the polymer {\sl via} the continuum Frank elastic free energy augmented by a simple density dependent part as well as by taking proper care of the…
Particles interacting through long-range attraction and short-range repulsion given by power-laws have been widely used to model physical and biological systems, and to predict or explain many of the patterns they display. Apart from rare…
We examine the structure and dynamics of small isolated $N$-particle clusters interacting via short-ranged Morse potentials. "Ideally preprared ensembles" obtained via exact enumeration studies of sticky hard sphere packings serve as…
Based on large-scale Monte Carlo simulations on lattice the energy probability distribution functions are investigated for a large set of primary sequences in distinct models of copolymers at low temperatures below transitions to compacted…
The magnetic relaxation processes in disordered two-dimensional ensembles of dipole-coupled magnetic nanoparticles are theoretically investigated by performing numerical simulations. The energy landscape of the system is explored by…
Although jammed packings of soft spheres exist in potential energy landscapes with a vast number of minima, when subjected to cyclic shear they may revisit the same configurations repeatedly. Simple hysteretic spin models, in which particle…
The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…
In systems characterized by a rough potential energy landscape, local energetic minima and saddles define a network of metastable states whose topology strongly influences the dynamics. Changes in temperature, causing the merging and…
Elastic properties and internal states of isotropic sphere packings are studied by numerical simulations. Several numerical protocols to assemble dense configurations are compared. One, which imitates experiments with lubricated contacts,…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
Confinement is a versatile and well-established tool to study the properties of polymers either to understand biological processes or to develop new nano-biomaterials. We investigate the conformations of a semiflexible polymer ring in weak…
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…
Solutions of interacting linear polymers are mapped onto a system of ``soft'' spherical particles interacting via an effective pair potential. This coarse-graining reduces the individual monomer-level description to a problem involving only…
Two ring polymers close to each other in space may be either in a segregated phase if there is a strong repulsion between monomers in the polymers, or intermingle in a mixed phase if there is a strong attractive force between the monomers.…
Interplay of Coulomb interaction energy, free ion entropy, and conformational elasticity is a fascinating aspect in polyelectrolytes (PEs). We develop a theory for complexation of two oppositely charged PEs, a process known to be the…
Previous studies have shown that the interiors of proteins are densely packed, reaching packing fractions that are as large as those found for static packings of individual amino-acid-shaped particles. How can the interiors of proteins take…