Search results for " Soft"
showing 10 items of 1710 documents
Simultaneous photonic and excitonic coupling in spherical quantum dot supercrystals
2020
Semiconductor nanocrystals, or quantum dots (QDs), simultaneously benefit from inexpensive low-temperature solution processing and exciting photophysics, making them the ideal candidates for next-generation solar cells and photodetectors. While the working principles of these devices rely on light absorption, QDs intrinsically belong to the Rayleigh regime and display optical behavior limited to electric dipole resonances, resulting in low absorption efficiencies. Increasing the absorption efficiency of QDs, together with their electronic and excitonic coupling to enhance charge carrier mobility, is therefore of critical importance to enable practical applications. Here, we demonstrate a ge…
Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites
2018
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles (NPs) in a melt. Specifically, we consider Silica NPs bare or grafted with Polystyrene chains, aiming to shed light on the interactions among free and grafted chains affecting the dispersion of NPs in the nanocomposite. The proposed hybrid models show good performances in catching the local structure of the chains, and in particular their density profiles, documenting the existence of the "wet-brush-to-dry-brush" transition. By using these models, the PMF b…
A neutron tomography study: Probing the spontaneous crystallization of randomly packed granular assemblies
2018
We study the spontaneous crystallization of an assembly of highly monodisperse steel spheres under shaking, as it evolves from localized icosahedral ordering towards a packing reaching crystalline ordering. Towards this end, real space neutron tomography measurements on the granular assembly are carried out, as it is systematically subjected to a variation of frequency and amplitude. As expected, we see a presence of localized icosahedral ordering in the disordered initial state (packing fraction around 0.62). As the frequency is increased for both the shaking amplitudes (0.2 and 0.6 mm) studied here, there is a rise in packing fraction, accompanied by an evolution to crystallinity. The ext…
Crystal growth of new charge-transfer salts based on π-conjugated donor molecules
2016
Abstract New charge transfer crystals of π-conjugated, aromatic molecules (phenanthrene and picene) as donors were obtained by physical vapor transport. The melting behavior, optimization of crystal growth and the crystal structure are reported for charge transfer salts with (fluorinated) tetracyanoquinodimethane (TCNQ-Fx, x=0, 2, 4), which was used as acceptor material. The crystal structures were determined by single-crystal X-ray diffraction. Growth conditions for different vapor pressures in closed ampules were applied and the effect of these starting conditions for crystal size and quality is reported. The process of charge transfer was investigated by geometrical analysis of the cryst…
Multiscale modeling of polymers at interfaces
2009
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this process, degrees of freedom on smaller scales are eliminated to the favor of a model suitable for efficient study of the system behavior on larger length and time scales. We emphasize the need to distinguish between dynamic and static properties regarding the model validation. A model which accurately reproduces static properties may fail completely, when it comes to the dynamic behavior of the system. Furthermore, we comment on the use of Monte Carlo method i…
Glassy dynamics in monodisperse hard ellipsoids
2008
We present evidence from computer simulations for glassy dynamics in suspensions of monodisperse hard ellipsoids. In equilibrium, almost spherical ellipsoids show a first order transition from an isotropic phase to a rotator phase. When overcompressing the isotropic phase into the rotator regime, we observe super-Arrhenius slowing down of diffusion and relaxation, accompanied by two-step relaxation in positional and orientational correlators. The effects are strong enough for asymptotic laws of mode-coupling theory to apply. Glassy dynamics are unusual in monodisperse systems. Typically, polydispersity in size or a mixture of particle species is prerequisite to prevent crystallization. Here…
Elastic Properties and Line Tension of Self-Assembled Bilayer Membranes
2013
The elastic properties of a self-assembled bilayer membrane are studied using the self-consistent field theory, applied to a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents. Examining the free energy of bilayer membranes with different geometries allows us to calculate their bending modulus, Gaussian modulus, two fourth-order membrane moduli, and the line tension. The dependence of these parameters on the microscopic characteristics of the amphiphilic chain, characterized by the volume fraction of the hydrophilic component, is systematically studied. The theoretical predictions are compared with the results from a simple monolayer model, whic…
Wall slip and bulk yielding in soft particle suspensions
2021
We simulate a dense athermal suspension of soft particles sheared between hard walls of a prescribed roughness profile, using a method that fully accounts for the fluid mechanics of the solvent between the particles, and between the particles and the walls, as well as for the solid mechanics of changes in the particle shapes. We thus capture the widely observed phenomenon of elastohydrodynamic wall slip, in which the soft particles become deformed in shear and lift away from the wall slightly, leaving behind a thin lubricating solvent layer of high shear. For imposed stresses below the material's bulk yield stress, we show the observed wall slip to be dominated by this thin solvent layer. A…
Non-equilibrium melting of colloidal crystals in confinement
2009
International audience; We report on a novel and flexible experiment to investigate the non-equilibrium melting behaviour of model crystals made from charged colloidal spheres. In a slit geometry polycrystalline material formed in a low salt region is driven by hydrostatic pressure up an evolving gradient in salt concentration and melts at large salt concentration. Depending on particle and initial salt concentration, driving velocity and the local salt concentration complex morphologic evolution is observed. Crystal-melt interface positions and the melting velocity are obtained quantitatively from time resolved Bragg- and polarization microscopic measurements. A simple theoretical model pr…
Anisotropic flow in striped superhydrophobic channels
2012
We report results of dissipative particle dynamics simulations and develop a semi-analytical theory of an anisotropic flow in a parallel-plate channel with two superhydrophobic striped walls. Our approach is valid for any local slip at the gas sectors and an arbitrary distance between the plates, ranging from a thick to a thin channel. It allows us to optimize area fractions, slip lengths, channel thickness and texture orientation to maximize a transverse flow. Our results may be useful for extracting effective slip tensors from global measurements, such as the permeability of a channel, in experiments or simulations, and may also find applications in passive microfluidic mixing.