Related papers: Quantitative analysis of chain packing in polymer …
The packing of elastic sheets is investigated in a quasi two-dimensional experimental setup: a sheet is pulled through a rigid hole acting as a container, so that its configuration is mostly prescribed by the cross-section of the sheet in…
The previously discussed anomalous behavior (i.e. negative) of the thermal expansion coefficient obtained from the pair correlation function is examined in the context of the nearest-neighbor distance (bond length) distribution. The bond…
Using molecular dynamics simulation, we investigate the effect of confinement on a system that comprises several stiff segmented polymer chains where each chain has similar segments, but length and stiffness of the segments vary among the…
Polymer microgels exhibit intriguing macroscopic flow properties arising from their unique microscopic structure. Microgel colloids usually comprise a crosslinked polymer network with a radially decaying density profile, resulting in a…
We present a pedagogical review of the swelling thermodynamics and phase transitions of polymer gels. In particular, we discuss how features of the volume phase transition of the gel's osmotic equilibrium is analogous to other transitions…
We investigate the mechanical properties of amorphous polymers by means of coarse-grained simulations and nonaffine lattice dynamics theory. A small increase of polymer chain bending stiffness leads first to softening of the material, while…
Effect of distribution of stickers along the backbone on structural properties in associating polymer solutions is studied using self-consistent field lattice model. Only two inhomogeneous morphologies, i.e., microfluctuation homogenous…
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…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results.…
Discrete mesoscale network models, in which explicitly modeled polymer chains are replaced by implicit pairwise potentials, are capable of predicting the macroscale mechanical response of polymeric materials such as elastomers and gels,…
We consider the Voronoi tessellation based on a homogeneous Poisson point process in $\mathbf{R}^{d}$. For a geometric characteristic of the cells (e.g. the inradius, the circumradius, the volume), we investigate the point process of the…
The structure and stresses of static granular packs in cylindrical containers are studied using large-scale discrete element molecular dynamics simulations in three dimensions. We generate packings by both pouring and sedimentation and…
This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…
This work concerns adaptive refinement procedures for meshes of polygonal virtual elements. Specifically, refinement procedures previously proposed by the authors for structured meshes are generalized for the challenging case of arbitrary…
Dense packing of hydrophobic residues in the cores of globular proteins determines their stability. Recently, we have shown that protein cores possess packing fraction $\phi \approx 0.56$, which is the same as dense, random packing of amino…
We develop topological methods for characterizing the relationship between polymer chain entanglement and bulk viscoelastic responses. We introduce generalized Linking Number and Writhe characteristics that are applicable to open linear…
As amorphous materials get jammed, both geometric and dynamic heterogeneity are observed. We investigate the correlation between the local geometric heterogeneity and local rearrangements in a slowly compressed bidisperse…
We describe the development of a new software tool, called "Pomelo", for the calculation of Set Voronoi diagrams. Voronoi diagrams are a spatial partition of the space around the particles into separate Voronoi cells, e.g. applicable to…
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…
Due to their unique structural and mechanical properties, randomly-crosslinked polymer networks play an important role in many different fields, ranging from cellular biology to industrial processes. In order to elucidate how these…