Biomedical subjects

M A J Michels

Publications and source records attributed to M A J Michels.

10 recordsLinked to original sources

PubMed2006

The optimal structure-conductivity relation in epoxy-phthalocyanine nanocomposites.

Phthalcon-11 (aquocyanophthalocyaninatocobalt (III)) forms semiconducting nanocrystals that can be dispersed in epoxy coatings to obtain a semiconducting material with a low percolation threshold. We investigated the structure-conductivity relation in this composite and the deviation from its optimal realization by combining two techniques. The real parts of the electrical conductivity of a Phthalcon-11/epoxy coating and of Phthalcon-11 powder were measured by dielectric spectroscopy as a function of frequency and temperature. Conducting atomic force microscopy (C-AFM) was applied to quantify the conductivity through the coating locally along the surface. This combination gives an excellent tool to visualize the particle network. We found that a large fraction of the crystals is organized in conducting channels of fractal building blocks. In this picture, a low percolation threshold automatically leads to a conductivity that is much lower than that of the filler. Since the structure-conductivity relation for the found network is almost optimal, a drastic increase in the conductivity of the coating cannot be achieved by changing the particle network, but only by using a filler with a higher conductivity level.

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PubMed2005

Constant-pressure simulations with dissipative particle dynamics.

Dissipative particle dynamics (DPD) is a mesoscopic simulation method for studying hydrodynamic behavior of complex fluids. Ideally, a mesoscopic model should correctly represent the thermodynamic and hydrodynamic properties of a real system beyond certain length and time scales. Traditionally defined DPD quite successfully mimics hydrodynamics but is not flexible enough to accurately describe the thermodynamics of a real system. The so-called multibody DPD (MDPD) is a pragmatic extension of the classical DPD that allows one to prescribe the thermodynamic behavior of a system with only a small performance impact. In an earlier paper [S. Y. Trofimov, E. L. F. Nies, and M. A. J. Michels, J. Chem. Phys. 117, 9383 (2002)] we much improved the accuracy of the MDPD model for strongly nonideal systems, which are of most practical interest. The ability to correctly reproduce the equation of state of realistic systems in turn makes simulations at constant pressure sensible and useful. This situation of constant-pressure conditions is very common in experimental studies of (soft) condensed matter but has so far remained unexplored with the traditional DPD. Here, as a proof of concept, we integrate a modified version of the Andersen barostat into our improved MDPD model and make an evaluation of the performance of the new model on a set of single- and multicomponent systems. The modification of the barostat suppresses the "unphysical" volume oscillations after a sudden pressure change and simplifies the equilibration of the system.

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PubMed2005

Unified description of charge-carrier mobilities in disordered semiconducting polymers.

From a numerical solution of the master equation for hopping transport in a disordered energy landscape with a Gaussian density of states, we determine the dependence of the charge-carrier mobility on temperature, carrier density, and electric field. Experimental current-voltage characteristics in devices based on semiconducting polymers are excellently reproduced with this unified description of the mobility. At room temperature it is mainly the dependence on carrier density that plays an important role, whereas at low temperatures and high fields the electric field dependence becomes important. Omission in the past of the carrier-density dependence has led to an underestimation of the hopping distance and the width of the density of states in these polymers.

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PubMed2005

Rigidity percolation in dispersions with a structured viscoelastic matrix.

This paper deals with rigidity percolation in composite materials consisting of a dispersion of mineral particles in a microstructured viscoelastic matrix. The viscoelastic matrix in this specific case is a hydrocarbon refinery residue. In a set of model random composites the mean interparticle surface-to-surface distance was controlled, changing particle volume fraction phi and particle number density independently. This was achieved by mixing two sets of monodisperse particles with widely differing radii (0.35 microm and 17.5 microm) with the matrix. A scaling exponent of 3.9 +/- 0.6 for the storage modulus G' vs phi- phi(c) was observed above a threshold phi(c) , in good agreement with theoretical values for rigidity percolation. It is found that at the rigidity-percolation threshold the pore structure, as characterized by the mean surface-to-surface distance for the filler, rather than the filler volume fraction, is similar for different types of composites. This behavior is explained from the internal structure of the viscoelastic matrix, which consists of fractal solid aggregates dissolved in a viscous medium; the effective radius of these aggregates and the mean surface-to-surface distance together determine whether or not the aggregates are capable of providing rigidity to the composite. The explanation is further supported by a qualitative comparison with effective-medium calculations. These indicate that the observed breakdown of time-temperature superposition near phi(c) is due to the appearance of a time scale characteristic for the mechanical interplay between the viscous binder phase and the purely elastic solid particles.

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PubMed2004

Amplification of chirality in helical supramolecular polymers beyond the long-chain limit.

The optical activity of helical homopolymers devoid of chiral centers increases drastically when a small amount of homochiral monomers is incorporated into them. We study this so-called sergeants-and-soldiers effect of chirality amplification in solutions of helical supramolecular polymers with a theoretical model that bears a strong resemblance to a one-dimensional, two-component Ising model. In the limit of very long self-assembled helical polymers, the strength of the sergeants-and-soldiers effect depends strongly on the free energy of a helix reversal and less so on the concentration of aggregating material. Outside the long-chain limit, we find the reverse--that is, a strong concentration dependence and a weak dependence on the helix-reversal energy. Our treatment gives an excellent agreement with recently published circular-dichroism measurements on mixed aggregates of discotic molecules in the solvents water and n-butanol, at two different overall concentrations.

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PubMed2003

Structure and transport properties of liquid clusters in a drying porous medium.

The structure and transport properties of drying water clusters in porous media have been studied with a site-bond invasion percolation (IP) model. In this model an invader (air) enters a lattice (porous network) filled with defender (water) via a sequence of invasion steps. The decision to invade a site (pore) is made on the basis of the resistance of the bonds (throats). It is found that the backbone of the defender network and its transport properties are the same as in ordinary percolation (OP). In particular the strength exponent of the backbone beta(B)=0.99+/-0.03, the correlation length exponent nu=0.88, and the conductivity exponent mu=1.99+/-0.04 are the same as in OP. The total network deviates from networks generated with OP: on short length scales the formation of branches is suppressed because pores with many empty neighbors are preferentially invaded. The differences between our IP results and the outcomes of OP are a consequence of the invasion mechanism. This makes clear that the details of the invasion process are important for understanding the transport properties in a drying network.

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PubMed2003

The physics of surfactant dissolution.

We have examined the early stages of surfactant dissolution and mesophase formation using a dimer-solvent model with phase behaviour representative of surfactant-water systems. We use an orientational order parameter to characterize systematically the appearance of mesophases. We find the process is diffusion controlled, and the appearance of mesophases is governed adiabatically by the equilibrium phase diagram from the earliest point at which the orientational order parameter can reliably distinguish between mesophases, when only a few repeat spacings of the mesophase microstructures are present. In real systems, such a stage would correspond to times of the order of a few microseconds after the initial contact.

Dimerization↗

PubMed2002

Influence of buoyancy on drainage of a fractal porous medium.

The influence of stabilizing hydrostatic pressure gradients on the drainage of a fractal porous medium is studied. The invasion process is treated with invasion percolation (IP) in a gradient. Fractality is mimicked by randomly closing bonds of a network. Two length scales govern the problem: the characteristic length of the pore structure xi(s) and a length scale xi(g) above which buoyancy determines the structure of the cluster. When xi(s) xi(g), gravity becomes important and xi(g) scales with the bond number B as xi(g) proportional, variant B-0.57, as in ordinary IP, while the fractal dimension becomes equal to the Euclidean one. When xi(g) xi(s) the fractal dimension of the invading cluster equals the Euclidean one and xi(g) proportional, variant B-0.69.

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PubMed2002

Mesoscale simulations of surfactant dissolution and mesophase formation.

The evolution of the contact zone between pure surfactant and solvent has been studied by mesoscale simulation. It is found that mesophase formation becomes diffusion controlled and follows the equilibrium phase diagram adiabatically almost as soon as individual mesophases can be identified, corresponding to times in real systems of order 10 micros.

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PubMed2002

Drying processes in the presence of temperature gradients--pore-scale modelling.

The influence of temperature gradients on the drying of water-saturated porous networks has been studied. We have focussed on the influence of the temperature on the drying process via the equilibrium vapor density rhoe, because this is the most sensitive parameter with respect to variations of the temperature T. We have used a 2D model which accounts for both capillary and buoyancy forces. Invasion events by air or water are handled by standard rules of invasion percolation in a gradient (IPG). Vapor fluxes are calculated by solving a discretized version of the Laplace equation. In the model the temperature T varies linearly from the open side T0 to the closed side TL. The temperature gradients strongly influence the cluster evolution during the process, because they facilitate vapor transport through wet regions. When T0 TL, the front movement is enhanced and the air ingress in the wet region behind the front is inhibited. The behavior of 3D systems differs from that of 2D systems, because the point where air percolates the system and the point where the water network breaks up in isolated clusters do not coincide. Before the latter fragmentation point the temperature will mainly influence the drying rates. After this point also the water distribution becomes sensitive to the temperature profile.

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