Biomedical subjects

Matteo Buzzacchi

Publications and source records attributed to Matteo Buzzacchi.

5 recordsLinked to original sources

PubMed2006

Wetting transitions in polydisperse fluids.

The properties of the coexisting bulk gas and liquid phases of a polydisperse fluid depend not only on the prevailing temperature but also on the overall parent density. As a result, a polydisperse fluid near a wall will exhibit density-driven wetting transitions inside the coexistence region. We propose a likely topology for the wetting phase diagram, which we test using Monte Carlo simulations of a model polydisperse fluid at an attractive wall, tracing the wetting line inside the cloud curve and identifying the relationship to prewetting.

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PubMed2006

Phase behavior and particle size cutoff effects in polydisperse fluids.

We report a joint simulation and theoretical study of the liquid-vapor phase behavior of a fluid in which polydispersity in the particle size couples to the strength of the interparticle interactions. Attention is focused on the case in which the particle diameters are distributed according to a fixed Schulz form with degree of polydispersity delta = 14%. The coexistence properties of this model are studied using grand canonical ensemble Monte Carlo simulations and moment free energy calculations. We obtain the cloud and shadow curves as well as the daughter phase density distributions and fractional volumes along selected isothermal dilution lines. In contrast to the case of size-independent interaction [N. B. Wilding et al., J. Chem. Phys. 121, 6887 (2004)], the cloud and shadow curves are found to be well separated, with the critical point lying significantly below the cloud curve maximum. For densities below the critical value, we observe that the phase behavior is highly sensitive to the choice of upper cutoff on the particle size distribution. We elucidate the origins of this effect in terms of extremely pronounced fractionation effects and discuss the likely appearance of new phases in the limit of very large values of the cutoff.

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PubMed2006

Simulation estimates of cloud points of polydisperse fluids.

We describe two distinct approaches to obtaining the cloud-point densities and coexistence properties of polydisperse fluid mixtures by Monte Carlo simulation within the grand-canonical ensemble. The first method determines the chemical potential distribution mu(sigma) (with the polydisperse attribute) under the constraint that the ensemble average of the particle density distribution rho(sigma) match a prescribed parent form. Within the region of phase coexistence (delineated by the cloud curve) this leads to a distribution of the fluctuating overall particle density n, p(n), that necessarily has unequal peak weights in order to satisfy a generalized lever rule. A theoretical analysis shows that as a consequence, finite-size corrections to estimates of coexistence properties are power laws in the system size. The second method assigns mu(sigma) such that an equal-peak-weight criterion is satisfied for p(n) for all points within the coexistence region. However, since equal volumes of the coexisting phases cannot satisfy the lever rule for the prescribed parent, their relative contributions must be weighted appropriately when determining mu(sigma). We show how to ascertain the requisite weight factor operationally. A theoretical analysis of the second method suggests that it leads to finite-size corrections to estimates of coexistence properties which are exponentially small in the system size. The scaling predictions for both methods are tested via Monte Carlo simulations of a polydisperse lattice-gas model near its cloud curve, the results showing excellent quantitative agreement with the theory.

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PubMed2005

Liquid-vapor interface of a polydisperse fluid.

We report a grand canonical Monte Carlo simulation study of the liquid-vapor interface of a model fluid exhibiting polydispersity in terms of the particle size sigma. The bulk density distribution, rho0(sigma), of the system is controlled by the imposed chemical potential distribution mu(sigma), the form of which is specified such that rho0(sigma) assumes a Schulz form with associated degree of polydispersity approximately = 14%. By introducing a smooth attractive wall, a planar liquid-vapor interface is formed for bulk state points within the region of liquid-vapor coexistence. Owing to fractionation, the pure liquid phase is enriched in large particles, with respect to the coexisting vapor. We investigate how the spatial variation of the density near the liquid-vapor interface affects the evolution of the local distribution of particle sizes between the limiting pure phase forms. We find [as previously predicted by density-functional theory, Bellier-Castella, Phys. Rev. E 65, 021503 (2002)] a segregation of smaller particles to the interface. The magnitude of this effect as a function of sigma is quantified via measurements of the relative adsorption. Additionally, we consider the utility of various estimators for the interfacial width and highlight the difficulty of isolating the intrinsic contribution of polydispersity to this width.

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PubMed2004

Polydisperse hard spheres at a hard wall.

The structural properties of polydisperse hard spheres in the presence of a hard wall are investigated via Monte Carlo simulation and density functional theory (DFT). Attention is focused on the local density distribution rho(sigma,z), measuring the number density of particles of diameter sigma at a distance z from the wall. Estimates of rho(sigma,z) are obtained for bulk volume fractions eta(b)=0.2 and eta(b)=0.4, and for two choices of the bulk parent distribution: a top-hat form, which we study for degrees of polydispersity delta=11.5% and delta=40.4%, and a truncated Schulz form having delta=40.7%. Excellent overall agreement is found between the DFT and simulation results, particularly at eta(b)=0.2. A detailed analysis of rho(sigma,z) confirms the presence of oscillatory size segregation effects, as observed in a previous DFT study [I. Pagonabarraga, M. E. Cates, and G. J. Ackland, Phys. Rev. Lett. 84, 911 (2000)]. For large delta, the character of these oscillation is observed to depend strongly on the shape of the parent distribution. In the vicinity of the wall, attractive sigma-dependent depletion interactions are found to greatly enhance the density of the largest particles. The local degree of polydispersity delta(z) is suppressed in this region, while further from the wall it exhibits oscillations.

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