Search results for " method"

Hybrid Lattice Boltzmann/Dynamic Self-Consistent Field Simulations of Microphase Separation and Vesicle Formation in Block Copolymer Systems

2011

We present a hybrid numerical method to introduce hydrodynamics in dynamic self-consistent field (SCF) studies of inhomogeneous polymer systems. It solves a set of coupled dynamical equations: The ...

The glass transition in polymer melts

1994

This paper presents some results of a Monte Carlo simulation for the glass transition in two- and three-dimensional polymer melts. The melt was simulated by the bond-fluctuation model on a d-dimensional cubic lattice which was combined with a two-level hamiltonian favouring long bonds in order to generate a competition between the energetic and topological constraints in the system. This competition prevents crystallization and makes the melt freeze in an amorphous structure as soon as the internal relaxation times match the observation time of the simulation set by the cooling rate. The freezing point of the melt, i.e the glass transition temperature Tg, thus depends upon the cooling rate …

Strategy for good dispersion of well-defined tetrapods in semiconducting polymer matrices.

2014

The morphology or dispersion control in inorganic/organic hybrid systems is studied, which consist of monodisperse CdSe tetrapods (TPs) with grafted semiconducting block copolymers with excess polymers of the same type. Tetrapod arm-length and amount of polymer loading are varied in order to find the ideal morphology for hybrid solar cells. Additionally, polymers without anchor groups are mixed with the TPs to study the effect of such anchor groups on the hybrid morphology. A numerical model is developed and Monte Carlo simulations to study the basis of compatibility or dispersibility of TPs in polymer matrices are performed. The simulations show that bare TPs tend to form clusters in the m…

Grafted polymer layers under variable solvent conditions: A Monte Carlo simulation

1993

Polymer chains anchored with one end at a hard wall under variable solvent conditions are investigated by Monte Carlo simulations using the bond- fluctuation model. Detail information on the structural properties are obtained above, at, and below the Θ-point and discussed in terms of the appropriate theories. In particular, the scaling of the brush thickness is formulated and verified by the simulation data. For the dynamics at the Θ-point, both the relaxation time of the chain configuration and the mean-square time displacement are studied. At temperatures distinctly below the Θ-point, we find that the layer develops considerable lateral inhomogeneity in its density, which has not been pre…

Monte Carlo simulation of polymer mixtures: recent progress

2000

Monte Carlo simulation of the glass transition in polymer melts: An application of MCT

1995

Abstract This paper reviews the results of a large scale Monte Carlo simulation for the dynamics of a supercooled polymer melt. The dynamics of the melt was studied by means of the time evolution of the incoherent intermediate scattering function φs q(t), which was monitored over seven decades in time. In an intermediate time window it is possible to describe the decay of φs q(t) quantitatively in the framework of mode-coupling theory, provided the extended version of the theory is used.

Supercritical-fluid extraction of chlorofluoroalkanes from rigid polyurethane foams

1996

Abstract Preliminary results about a process for recovering expanding agents chlorofluoroalkanes (CFCs) both trapped in the cavities and dissolved in the polymer from rigid polyurethane foams are reported. The performances of liquid and supercritical carbon dioxide, and of CO2-propane supercritical mixtures were compared. Better results in terms of extraction time and amount of extracted CFCs were obtained with finely ground materials and supercritical propane-carbon dioxide fluids.

Modeling the non-linear deformation of a short-flax-fiber-reinforced polymer composite by orientation averaging

2013

Abstract The growing usage of short-flax-fiber-reinforced polymer composites in such applications as automotive industry necessitates the prediction of their mechanical response up to and beyond the limit of elasticity. Due to the imperfect, mechanical interlocking-dominated adhesion of natural fibers to most polymers, both fiber debonding and matrix yielding contribute to the non-linear deformation. In the present study, the deformation under an active loading of a short misaligned fiber composite is modeled by the orientation averaging approach, employing an analytical description of the behavior of a unit cell (UC), the parameters of which are determined using a FEM analysis of UC respon…

Escape transition of a compressed polymer mushroom under good solvent conditions

1999

The escape transition of a flexible polymer chain of chain length N, endgrafted at a hard wall and compressed by a piston of radius R, is studied by Monte Carlo simulation and by phenomenological arguments. In contrast to previous theories which have considered the transition as a function of a (fixed) height H of the piston above the wall, we consider the transition as a function of the conjugate variable, the force f acting on the piston. We find that the transition (which is sharp only for N → ∞) is characterized by a flat region of f in the f vs. H isotherm, i.e. a jump in the height occurs at the transition from Hesc,t to Himp,t, with (Himp,t − Hesc,t)/Hesc,t ≈ 0.26.

Electrochemical biosensing using hydrogel nanoparticles

2014

Abstract Biology and medicine have seen great advancements in the development of nanobiosensors capable of characterizing and quantifying biomolecules. This review reports a systematic study of the usefulness of hydrogel nanoparticles (HNPs) in the different steps of the electroanalytical process developed in electrochemical biosensing systems. We illustrate the advantages offered by HNPs in detection of analytes with representative recent examples that highlight the scientific interest in widening the use of HNPs in electrochemical biosensing methods. We review different types of HNP-based electrochemical biosensors, such as enzyme, protein, and nucleic acids, in terms of their sensing per…