Biomedical subjects

A C Brańka

Publications and source records attributed to A C Brańka.

4 recordsLinked to original sources

PubMed2006

Thermodynamic properties of inverse power fluids.

The local scaling behavior of the radial distribution function of the soft sphere or inverse power, r-n potential, fluid leads to a formula for the equation of state. From this formula different analytic forms for the compressibility factor, Z, have been derived. In the first, Z is expressed as a product of three functions, the hard sphere equation of state and two other functions incorporating the effects of the potential softness. In the second formula, the compressibility factor is cast in terms of the position and height of the first peak in the radial distribution function. In the final form, Z can be expressed as an exponential function which depends entirely on a combination of the virial coefficients. In each case Z is an explicit expression which has the correct low density limiting behavior and is accurate up to the freezing density for all packing fractions and circa n>or=12. Expressions are derived for the various component functions required for the different forms of Z, and relations between them are established. The compressibility factor manifests a maximum value or "ridge" when plotted as contours on the density-softness plane. It starts for the softer fluids at lower densities, increases with particle stiffness, and crosses the freezing line at n congruent with 33. From the compressibility factor other thermodynamic quantities can be obtained and the density-softness dependence of the infinite frequency limit elastic properties been determined. A self-consistent expression is derived for the effective hard sphere packing fraction (or equivalently, diameter), valid for all packing fractions and circa n>12. The effective hard-sphere diameter is compared with the formulas of Barker and Henderson, and Wheatley.

Journal Article↗

PubMed2005

The influence of potential softness on the transport coefficients of simple fluids.

This study explores the effects of interaction softness on the transport properties of simple fluids. The transport coefficients of soft-sphere fluids in which the particles interact via the potential, phi(r)=epsilon(rsigma)(-n), with n in the range from 6 to 1152, have been calculated by molecular-dynamics computer simulation. The self-diffusion coefficient D shear viscosity eta(s), bulk viscosity eta(b), and thermal conductivity lambda were computed over a wide packing fraction range. It was found that the Batschinski-Hildebrand expressions, in which D, eta(s) (-1), eta(b) (-1), and lambda(-1) are assumed to have a linear dependence on the molar volume, represent the data quite well for all n, although least well for the thermal conductivity. The density for which, on extrapolation, each of these quantities is zero, increases with the softness of the interaction (or approximately n(-1)), suggesting that the effective hard-sphere diameter decreases with increasing softness in the small n limit. This treatment leads to simple empirical formulas for the effect of density and n on the effective hard-sphere diameter and packing fraction (in an intermediate range) and the four transport coefficients of these fluids.

Colloids↗

PubMed2004

Time correlation functions of hard sphere and soft sphere fluids.

We explore the transition between soft particle fluids of increasing steepness to the hard sphere limit. We analyze the analytic forms of the time correlation functions used in determining transport coefficients in Green-Kubo formulas for fluids composed of particles interacting through a repulsive r(-n) potential. We focus on the steeply repulsive n--> infinity limit where the potential tends to the hard sphere interaction. Dufty [Mol. Phys. 100, 2331 (2002)] developed a theoretical framework that can be used to characterize the transition from a steeply repulsive continuous potential toward the hard sphere potential for the shear stress time correlation function. This function was shown to consist of a rapidly decaying contribution (which is singular in the steeply repulsive limit) and a slowly decaying nonsingular part which can be reasonably well represented by Enskog's prediction on times of order and in excess of the mean collision time. We extend this treatment to the bulk viscosity and thermal conductivity. We focus on the bulk viscosity (pressure) correlation function as it is purely singular for hard spheres, and has no kinetic or cross term contributions in this limit. There is no relaxation of this correlation function on the mean collision or Enskog time scale for hard spheres. We show that it is not possible to represent the steeply repulsive behavior of this function entirely in terms of a sech function, i.e., C(B)(t)=sech(a(n)t/tau(n)), where a(n) is a numerical factor, t is time, and tau(n) is a relaxation time proportional to n(-1). An additional singular function, which we call w(t), is required to obtain the correct short-time behavior of C(B)(t) and the Enskog value for the bulk viscosity. With this additional function, the value of a(n) in the n--> infinity limit is a(n)=square root of 2 which is consistent with the second moment of the time expansion of the time correlation function. We compute this function for large n and extrapolate it to n--> infinity, determining one possible analytic form. The shear stress correlation function also gives a(n)=square root of 2 in the hard sphere limit for the singular part when the sech and w functions are used. This function has a nonsingular component, even in the hard sphere limit. We explore various forms for the crossover function X(t/tau(n)) introduced by Dufty, which weights the limiting singular and nonsingular contributions to C(S)(t) particularly at intermediate times. The qualitative behavior for the heat flux time correlation function (used to obtain the thermal conductivity) is much the same as the shear case. The w(t) derived by several self-consistent extrapolations appears, within the simulation statistics, to be the same for the bulk and shear viscosity, and for the thermal conductivity cases.

Journal Article↗

PubMed1999

Algorithms for Brownian dynamics computer simulations: multivariable case.

Several Brownian numerical schemes for treating stochastic differential equations at the position Langevin level are analyzed from the point of view of their algorithmic efficiency for large-N systems. The algorithms are tested using model colloidal fluids of particles interacting via the Yukawa potential. Limitations in the conventional Brownian dynamics algorithm are shown and it is demonstrated that much better accuracy for dynamical and static quantities can be achieved with an algorithm based on the stochastic expansion and second-order stochastic Runge-Kutta algorithms. The importance of the various terms in the stochastic expansion is analyzed, and the relative merits of second-order algorithms are discussed.

Journal Article↗