Related papers: Simulating Copolymeric Nanoparticle Assembly in th…
Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…
The blends and hybrid nanocomposites of polypropylene - cycloolefin copolymer were prepared by a twin-screw extruder followed by microfibril formation using a single screw extruder. The effects of shear rate and organoclay on the morphology…
Large scale molecular dynamics simulations for bidisperse nanoparticle suspensions with an explicit solvent are used to investigate the effects of evaporation rates and volume fractions on the nanoparticle distribution during drying. Our…
Flow marks are common surface defects that occur in injection-molded products. Their formation may be related to the flow process of the melt in the mold. Through dimensional analysis, we have discovered that the geometric shape of the flow…
Liquid has a significant effect on the flow of wet granular assemblies. We explore the effects of liquid induced cohesion on the flow characteristics of wet granular materials. We propose a cohesion-scaling approach that enables invariant…
In this work we studied polymerization-induced self-assembly by means of computer simulations. Using this model, phase diagrams of the micelle states were constructed depending on the polymer concentration and the asymmetry of the…
We study mixing in Stokesian vesicle suspensions in two dimensions on a cylindrical Couette apparatus using numerical simulations. The vesicle flow simulation is done using a boundary integral method and the advection-diffusion equation for…
We investigate how the microstructure of a colloidal polycrystal influences its linear viscoelasticity. We use thermosensitive copolymer micelles that arrange in water in a cubic crystalline lattice, yielding a colloidal polycrystal. The…
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled…
Conducting polymer dendrite (CPD) morphogenesis is an electrochemical process that unlocks the potential to implement in materio evolving intelligence in electrical systems: As an electronic device experiences transient voltages in an…
Monte Carlo (MC) simulations are used to study the dynamics of polymer translocation through a nanopore in the limit where the translocation rate is sufficiently slow that the polymer maintains a state of conformational quasi-equilibrium.…
The structure and mechanical properties of a simple two-dimensional model of a cohesive powder are investigated by molecular dynamics simulations. Micromechanical ingredients involve elasticity, friction, a short range attraction and,…
We investigate the self-assembly of amphiphilic nanocubes under rest and shear using molecular dynamics (MD) simulations and kinetic Monte Carlo (KMC) calculations. These particles combine both interaction and shape anisotropy, making them…
We introduce a mesoscale technique for simulating the structure and rheology of block copolymer melts and blends in hydrodynamic flows. The technique couples dynamic self consistent field theory (DSCFT) with continuum hydrodynamics and flow…
We investigate the process of biopolymer translocation through a narrow pore using a multiscale approach which explicitly accounts for the hydrodynamic interactions of the molecule with the surrounding solvent. The simulations confirm that…
We investigate the coupling between interstitial medium and granular particles by studying the hopper flow of dry and submerged system experimentally and numerically. In accordance with earlier studies, we find, that the dry hopper empties…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Molecular Dynamics (MD) with a mesoscopic Lattice Boltzmann (LB) method for the solvent…
Designable media can control properties of nanocomposite materials by spatially organizing nanoparticles. Here we theoretically study particle organization by ultrathin polymer films of grafted chains (``brushes''). Polymer-soluble…
We report numerical investigations of a three-dimensional model of diffusive growth of fine particles, the internal structure of which corresponds to different crystal lattices. A growing cluster (particle) is immersed in, and exchanges…
Temperature-responsive polymeric micelles have great potential in drug delivery, enhancing therapeutic efficacy while minimizing systemic toxicity. This study investigates the self-assembly of poly(ethylene…