Related papers: Shear induced martensitic transformations in cryst…
Large-scale molecular dynamics simulations of shear deformation under constant pressures of amorphous silicon, PT from low-density-amorphous (LDA) to high-density-amorphous (HDA) Si, and formation of shear bands (SBs) are performed using…
Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear…
A systematic computational and scaling analysis of defect textures in polygonal arrangement of cylindrical particles embedded in a cholesteric (Ch) liquid crystal matrix is performed using the Landau de Gennes model for chiral self…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
We analyze theoretically and by means of molecular dynamics (MD) simulations the generation of mechanical force by a polyelectrolyte (PE) chain grafted to a plane. The PE is exposed to an external electric field that favors its adsorption…
We report on numerical simulations of simple models of athermal, bidisperse, soft-core, massive disks in two dimensions, as a function of packing fraction $\phi$, inelasticity of collisions as measured by a parameter $Q$, and applied…
Nanocellular polyetherimide exhibits significant improvements in mechanical properties like toughness and impact resistance, commonly associated with the presence of nanoporosity. However, this work demonstrates these enhancements, often…
Morphogenesis involves the transformation of initially simple shapes, such as multicellular spheroids, into more complex $3D$ shapes. These shape changes are governed by mechanical forces including molecular motor-generated forces as well…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
Controlled fabrication of nanopores in atomically thin two-dimensional material offers the means to create robust membranes needed for ion transport, nanofiltration, and DNA sensing. Techniques for creating nanopores have relied upon either…
The Synchronized Molecular-Dynamics simulation which was recently proposed by authors [Phys. Rev. X {\bf 4}, 041011 (2014)] is applied to the analysis of polymer lubrication between parallel plates. The rheological properties,…
We investigate the nonequilibrium behavior of dense, plastic-crystalline suspensions of mildly anisotropic colloidal hard dumbbells under the action of an oscillatory shear field by employing Brownian dynamics computer simulations. In…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
To test a Partial Equilibration Scenario (PES) of Ritort and colleagues, we do Monte Carlo simulations of discretized-strain spin models, for four 3D martensitic structural transitions under quenches to a bath temperature $T <T_0$ below a…
Polymers exhibiting the stress-free two-way shape-memory effect (SME) represent an appealing solution to achieve self-standing reversible actuation that is a fundamental feature required by numerous applications. The present paper proposes…
Simple homogeneous shear flows of frictionless, deformable particles are studied by particle simulations at large shear rates and for differently soft, deformable particles. The particle stiffness sets a time-scale that can be used to scale…
We use computer simulations to analyse the yielding transition during large-amplitude oscillatory shear of a simple model for soft jammed solids. Simultaneous analysis of global mechanical response and particle-scale motion demonstrates…
We study the deformation of nano--scale polymer films which are subject to external bending forces by means of computer simulation. The polymer is represented by a generalized bead--spring--model, intended to reproduce characteristic…
Poly(ethylene terephthalate) (PET) is a semi--crystalline polymer that can be crystallized to different degrees heating from the amorphous state. Even when primary crystallization has been completed, secondary crystallization can take place…
The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched…