Related papers: Quantitative analysis of chain packing in polymer …
Voronoi tessellations have been used to model the geometric arrangement of cells in morphogenetic or cancerous tissues, however so far only with flat hypersurfaces as cell-cell contact borders. In order to reproduce the experimentally…
We numerically investigate the mechanical and geometrical properties of dense wet granular particles with irreversible attractive interaction. The shear modulus exhibits two inflection points as the packing fraction increases, and the bulk…
Rigid particles pack into structures, such as sand dunes on the beach, whose overall stability is determined by the average number of contacts between particles. However, when packing spatially extended objects with flexible shapes,…
Effect of small additive molecules on the structural relaxation of polymer melts is investigated via molecular dynamics simulations. At a constant external pressure and a fixed number concentration of added molecules, the variation of…
We investigate the mechanical behavior of a confined granular packing of irregular polyhedral particles under repeated heating and cooling cycles by means of numerical simulations with the Non-Smooth Contact Dynamics method. Assuming a…
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a…
In structure-based models of proteins, one often assumes that folding is accomplished when all contacts are established. This assumption may frequently lead to a conceptual problem that folding takes place in a temperature region of very…
Deformation of crystalline materials is an interesting example of complex system behaviour. Small samples typically exhibit a stochastic-like, irregular response to externally applied stresses, manifested as significant sample-to-sample…
We report dynamic Monte Carlo simulation on conformational transition of H-shaped branched polymers by varying main chain (backbone) and side chain (branch) length. H-shaped polymers in comparison with equivalent linear polymers exhibit a…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
This work investigates the effects of tangent polar activity on the conformational and dynamic properties of entangled polymer melts through Langevin molecular dynamics simulations. We examine systems composed of all self-propelled,…
We present Monte Carlo computer simulations for melts of semiflexible randomly knotted and randomly concatenated ring polymers on the fcc lattice and in slit confinement. Through systematic variation of the slit width at fixed melt density,…
We use non-equilibrium atomistic molecular dynamics simulations of unentangled melts of linear and star polymers ($\mathrm{C_{25}H_{52}}$) to study the steady-state viscoelastic response under confinement within nanoscale hematite $\left (…
Large-scale simulations of thermal welding of polymers are performed to investigate the rise of mechanical strength at the polymer-polymer interface with the welding time. The welding process is in the core of integrating polymeric elements…
Under an externally applied load, granular packings form force chains that depend on the contact network and moduli of the grains. In this work, we investigate packings of variable modulus (VM) particles, where we can direct force chains by…
We constrast the dynamics in model unentangled polymer melts of chains of three different stiffnesses: flexible, intermediate, and rodlike. Flexible and rodlike chains, which readily solidify into close-packed crystals (respectively with…
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear…
Here we report the linear viscoelastic properties of amorphous poly(tetramethylene oxide) (PTMO), which is one of the key components in synthesizing segmented polyurethane (PU) elastomers. The temperature and molecular weight dependent…
The excess low-frequency vibrational spectrum, called boson peak, and non-affine elastic response are the most important particularities of glasses. Herein, the vibrational and mechanical properties of polymeric glasses are examined by…
Observations are reported in isothermal torsional oscillation tests on melts of isotactic polypropylene (iPP) and low-density polyethylene (LDPE) in the intervals of temperature between 190 and 250C (iPP) and between 120 and 190C (LDPE).…