arXiv subjects

A. Santos

Publications and source records attributed to A. Santos.

At least 55 records · Page 3Linked to original sources

arXiv2006

Dynamics of a hard sphere granular impurity

An impurity particle coupling to its host fluid via inelastic hard sphere collisions is considered. It is shown that the exact equation for its distribution function can be mapped onto that for an impurity with elastic collisions and an effective mass. Application of this result to the Enskog--Lorentz kinetic equation leads to several conclusions: 1) every solution in the elastic case is equivalent to a class of solutions in the granular case; 2) for an equilibrium host fluid the granular impurity approaches equilibrium at a different temperature, with a dominant diffusive mode at long times; 3) for a granular host fluid in its scaling state, the granular impurity approaches the corresponding scaling solution.

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arXiv2006

On the radial distribution function of a hard-sphere fluid

Two related approaches, one fairly recent [A. Trokhymchuk et al., J. Chem. Phys. 123, 024501 (2005)] and the other one introduced fifteen years ago [S. B. Yuste and A. Santos, Phys. Rev. A 43, 5418 (1991)], for the derivation of analytical forms of the radial distribution function of a fluid of hard spheres are compared. While they share similar starting philosophy, the first one involves the determination of eleven parameters while the second is a simple extension of the solution of the Percus-Yevick equation. It is found that the {second} approach has a better global accuracy and the further asset of counting already with a successful generalization to mixtures of hard spheres and other related systems.

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arXiv2005

Normal solutions of the Boltzmann equation for highly nonequilibrium Fourier flow and Couette flow

The state of a single-species monatomic gas from near-equilibrium to highly nonequilibrium conditions is investigated using analytical and numerical methods. Normal solutions of the Boltzmann equation for Fourier flow (uniform heat flux) and Couette flow (uniform shear stress) are found in terms of the heat-flux and shear-stress Knudsen numbers. Analytical solutions are found for inverse-power-law molecules from hard-sphere through Maxwell at small Knudsen numbers using Chapman-Enskog (CE) theory and for Maxwell molecules at finite Knudsen numbers using a moment-hierarchy (MH) method. Corresponding numerical solutions are obtained using the Direct Simulation Monte Carlo (DSMC) method of Bird. The thermal conductivity, the viscosity, and the Sonine-polynomial coefficients of the velocity distribution function from DSMC agree with CE results at small Knudsen numbers and with MH results at finite Knudsen numbers. Subtle differences between inverse-power-law, variable-soft-sphere, and variable-hard-sphere representations of Maxwell molecules are observed. The MH and DSMC results both indicate that the effective thermal conductivity and the effective viscosity for Maxwell molecules are independent of the heat-flux Knudsen number, and additional DSMC simulations indicate that these transport properties for hard-sphere molecules decrease slightly as the heat-flux Knudsen number is increased. Similarly, the MH and DSMC results indicate that the effective thermal conductivity and the effective viscosity for Maxwell molecules decrease as the shear-stress Knudsen number is increased, and additional DSMC simulations indicate the same behavior for hard-sphere molecules. These results provide strong evidence that the DSMC method can be used to determine the state of a gas under highly nonequilibrium conditions

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arXiv2005

Contact values of the particle-particle and wall-particle correlation functions in a hard-sphere polydisperse fluid

The contact values $g(σ,σ')$ of the radial distribution functions of a fluid of (additive) hard spheres with a given size distribution $f(σ)$ are considered. A ``universality'' assumption is introduced, according to which, at a given packing fraction $η$, $g(σ,σ')=G(z(σ,σ'))$, where $G$ is a common function independent of the number of components (either finite or infinite) and $z(σ,σ')=[2 σσ'/(σ+σ')]μ_2/μ_3$ is a dimensionless parameter, $μ_n$ being the $n$-th moment of the diameter distribution. A cubic form proposal for the $z$-dependence of $G$ is made and known exact consistency conditions for the point particle and equal size limits, as well as between two different routes to compute the pressure of the system in the presence of a hard wall, are used to express $G(z)$ in terms of the radial distribution at contact of the one-component system. For polydisperse systems we compare the contact values of the wall-particle correlation function and the compressibility factor with those obtained from recent Monte Carlo simulations.

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arXiv2005

Uniform shear flow in dissipative gases. Computer simulations of inelastic hard spheres and (frictional) elastic hard spheres

In the preceding paper (cond-mat/0405252), we have conjectured that the main transport properties of a dilute gas of inelastic hard spheres (IHS) can be satisfactorily captured by an equivalent gas of elastic hard spheres (EHS), provided that the latter are under the action of an effective drag force and their collision rate is reduced by a factor $(1+α)/2$ (where $α$ is the constant coefficient of normal restitution). In this paper we test the above expectation in a paradigmatic nonequilibrium state, namely the simple or uniform shear flow, by performing Monte Carlo computer simulations of the Boltzmann equation for both classes of dissipative gases with a dissipation range $0.5\leq α\leq 0.95$ and two values of the imposed shear rate $a$. The distortion of the steady-state velocity distribution from the local equilibrium state is measured by the shear stress, the normal stress differences, the cooling rate, the fourth and sixth cumulants, and the shape of the distribution itself. In particular, the simulation results seem to be consistent with an exponential overpopulation of the high-velocity tail. The EHS results are in general hardly distinguishable from the IHS ones if $α\gtrsim 0.7$, so that the distinct signature of the IHS gas (higher anisotropy and overpopulation) only manifests itself at relatively high dissipations

cond-mat.soft↗

arXiv2005

Demixing can occur in binary hard-sphere mixtures with negative non-additivity

A binary fluid mixture of non-additive hard spheres characterized by a size ratio $γ=σ_2/σ_1<1$ and a non-additivity parameter $Δ=2σ_{12}/(σ_1+σ_2)-1$ is considered in infinitely many dimensions. From the equation of state in the second virial approximation (which is exact in the limit $d\to\infty$) a demixing transition with a critical consolute point at a packing fraction scaling as $η\sim d 2^{-d}$ is found, even for slightly negative non-additivity, if $Δ>-{1/8}(\lnγ)^2$. Arguments concerning the stability of the demixing with respect to freezing are provided.

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arXiv2004

DSMC evaluation of the Navier-Stokes shear viscosity of a granular fluid

A method based on the simple shear flow modified by the introduction of a deterministic non-conservative force and a stochastic process is proposed to measure the Navier-Stokes shear viscosity in a granular fluid described by the Enskog equation. The method is implemented in DSMC simulations for a wide range of values of dissipation and density. It is observed that, after a certain transient period, the system reaches a hydrodynamic stage which tends to the Navier-Stokes regime for long times. The results are compared with theoretical predictions obtained from the Chapman-Enskog method in the leading Sonine approximation, showing quite a good agreement, even for strong dissipation.

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arXiv2004

Pair correlation function of short-ranged square-well fluids

We have performed extensive Monte Carlo simulations in the canonical (NVT) ensemble of the pair correlation function for square-well fluids with well widths $λ-1$ ranging from 0.1 to 1.0, in units of the diameter $σ$ of the particles. For each one of these widths, several densities $ρ$ and temperatures $T$ in the ranges $0.1\leqρσ^3\leq 0.8$ and $T_c(λ)\lesssim T\lesssim 3T_c(λ)$, where $T_c(λ)$ is the critical temperature, have been considered. The simulation data are used to examine the performance of two analytical theories in predicting the structure of these fluids: the perturbation theory proposed by Tang and Lu [Y. Tang and B. C.-Y. Lu, J. Chem. Phys. {\bf 100}, 3079, 6665 (1994)] and the non-perturbative model proposed by two of us [S. B. Yuste and A. Santos, J. Chem. Phys. {\bf 101}, 2355 (1994)]. It is observed that both theories complement each other, as the latter theory works well for short ranges and/or moderate densities, while the former theory does for long ranges and high densities.

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arXiv2004

Equation of state of non-additive $d$-dimensional hard-sphere mixtures

An equation of state for a multicomponent mixture of non-additive hard spheres in $d$ dimensions is proposed. It yields a rather simple density dependence and constitutes a natural extension of the equation of state for additive hard spheres proposed by us [A. Santos, S. B. Yuste, and M. López de Haro, Mol. Phys. 96, 1 (1999)]. The proposal relies on the known exact second and third virial coefficients and requires as input the compressibility factor of the one-component system. A comparison is carried out both to another recent theoretical proposal based on a similar philosophy and to the available exact results and simulation data in $d=1$, 2, and 3. Good general agreement with the reported values of the virial coefficients and of the compressibility factor of binary mixtures is observed, especially for high asymmetries and/or positive nonadditivities.

cond-mat.soft↗

arXiv2004

Inherent Rheology of a Granular Fluid in Uniform Shear Flow

In contrast to normal fluids, a granular fluid under shear supports a steady state with uniform temperature and density since the collisional cooling can compensate locally for viscous heating. It is shown that the hydrodynamic description of this steady state is inherently non-Newtonian. As a consequence, the Newtonian shear viscosity cannot be determined from experiments or simulation of uniform shear flow. For a given degree of inelasticity, the complete nonlinear dependence of the shear viscosity on the shear rate requires the analysis of the unsteady hydrodynamic behavior. The relationship to the Chapman-Enskog method to derive hydrodynamics is clarified using an approximate Grad's solution of the Boltzmann kinetic equation

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arXiv2003

Heat capacity of square-well fluids of variable width

We have obtained by Monte Carlo NVT simulations the constant-volume excess heat capacity of square-well fluids for several temperatures, densities and potential widths. Heat capacity is a thermodynamic property much more sensitive to the accuracy of a theory than other thermodynamic quantities, such as the compressibility factor. This is illustrated by comparing the reported simulation data for the heat capacity with the theoretical predictions given by the Barker-Henderson perturbation theory as well as with those given by a non-perturbative theoretical model based on Baxter's solution of the Percus-Yevick integral equation for sticky hard spheres. Both theories give accurate predictions for the equation of state. By contrast, it is found that the Barker-Henderson theory strongly underestimates the excess heat capacity for low to moderate temperatures, whereas a much better agreement between theory and simulation is achieved with the non-perturbative theoretical model, particularly for small well widths, although the accuracy of the latter worsens for high densities and low temperatures, as the well width increases.

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arXiv2003

Exact steady state solution of the Boltzmann equation: A driven 1-D inelastic Maxwell gas

The exact nonequilibrium steady state solution of the nonlinear Boltzmann equation for a driven inelastic Maxwell model was obtained by Ben-Naim and Krapivsky [Phys. Rev. E 61, R5 (2000)] in the form of an infinite product for the Fourier transform of the distribution function $f(c)$. In this paper we have inverted the Fourier transform to express $f(c)$ in the form of an infinite series of exponentially decaying terms. The dominant high energy tail is exponential, $f(c)\simeq A_0\exp(-a|c|)$, where $a\equiv 2/\sqrt{1-α^2}$ and the amplitude $A_0$ is given in terms of a converging sum. This is explicitly shown in the totally inelastic limit ($α\to 0$) and in the quasi-elastic limit ($α\to 1$). In the latter case, the distribution is dominated by a Maxwellian for a very wide range of velocities, but a crossover from a Maxwellian to an exponential high energy tail exists for velocities $|c-c_0|\sim 1/\sqrt{q}$ around a crossover velocity $c_0\simeq \ln q^{-1}/\sqrt{q}$, where $q\equiv (1-α)/2\ll 1$. In this crossover region the distribution function is extremely small, $\ln f(c_0)\simeq q^{-1}\ln q$.

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arXiv2003

Maxwellian gas undergoing a stationary Poiseuille flow in a pipe

The hierarchy of moment equations derived from the nonlinear Boltzmann equation is solved for a gas of Maxwell molecules undergoing a stationary Poiseuille flow induced by an external force in a pipe. The solution is obtained as a perturbation expansion in powers of the force (through third order). A critical comparison is done between the Navier-Stokes theory and the predictions obtained from the Boltzmann equation for the profiles of the hydrodynamic quantities and their fluxes. The Navier-Stokes description fails to first order and, especially, to second order in the force. Thus, the hydrostatic pressure is not uniform, the temperature profile exhibits a non-monotonic behavior, a longitudinal component of the flux exists in the absence of longitudinal thermal gradient, and normal stress differences are present. On the other hand, comparison with the Bhatnagar-Gross-Krook model kinetic equation shows that the latter is able to capture the correct functional dependence of the fields, although the numerical values of the coefficients are in general between 0.38 and 1.38 times the Boltzmann values. A short comparison with the results corresponding to the planar Poiseuille flow is also carried out.

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arXiv2002

On the derivation of a high-velocity tail from the Boltzmann-Fokker-Planck equation for shear flow

Uniform shear flow is a paradigmatic example of a nonequilibrium fluid state exhibiting non-Newtonian behavior. It is characterized by uniform density and temperature and a linear velocity profile $U_x(y)=a y$, where $a$ is the constant shear rate. In the case of a rarefied gas, all the relevant physical information is represented by the one-particle velocity distribution function $f({\bf r},{\bf v})=f({\bf V})$, with ${\bf V}\equiv {\bf v}-{\bf U}({\bf r})$, which satisfies the standard nonlinear integro-differential Boltzmann equation. We have studied this state for a two-dimensional gas of Maxwell molecules with grazing collisions in which the nonlinear Boltzmann collision operator reduces to a Fokker-Planck operator. We have found analytically that for shear rates larger than a certain threshold value the velocity distribution function exhibits an algebraic high-velocity tail of the form $f({\bf V};a)\sim |{\bf V}|^{-4-σ(a)}Φ(ϕ; a)$, where $ϕ\equiv \tan V_y/V_x$ and the angular distribution function $Φ(ϕ; a)$ is the solution of a modified Mathieu equation. The enforcement of the periodicity condition $Φ(ϕ; a)=Φ(ϕ+π; a)$ allows one to obtain the exponent $σ(a)$ as a function of the shear rate. As a consequence of this power-law decay, all the velocity moments of a degree equal to or larger than $2+σ(a)$ are divergent. In the high-velocity domain the velocity distribution is highly anisotropic, with the angular distribution sharply concentrated around a preferred orientation angle which rotates counterclock-wise as the shear rate increases.

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arXiv2002

Contact values of the radial distribution functions of additive hard-sphere mixtures in d dimensions: A new proposal

The contact values $g_{ij}(σ_{ij})$ of the radial distribution functions of a $d$-dimensional mixture of (additive) hard spheres are considered. A `universality' assumption is put forward, according to which $g_{ij}(σ_{ij})=G(η, z_{ij})$, where $G$ is a common function for all the mixtures of the same dimensionality, regardless of the number of components, $η$ is the packing fraction of the mixture, and $z_{ij}$ is a dimensionless parameter that depends on the size distribution and the diameters of spheres $i$ and $j$. For $d=3$, this universality assumption holds for the contact values of the Percus--Yevick approximation, the Scaled Particle Theory, and, consequently, the Boublik--Grundke--Henderson--Lee--Levesque approximation. Known exact consistency conditions are used to express $G(η,0)$, $G(η,1)$, and $G(η,2)$ in terms of the radial distribution at contact of the one-component system. Two specific proposals consistent with the above conditions (a quadratic form and a rational form) are made for the $z$-dependence of $G(η,z)$. For one-dimensional systems, the proposals for the contact values reduce to the exact result. Good agreement between the predictions of the proposals and available numerical results is found for $d=2$, 3, 4, and 5.

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arXiv2002

Equation of state of a multicomponent d-dimensional hard-sphere fluid

A simple recipe to derive the compressibility factor of a multicomponent mixture of d-dimensional additive hard spheres in terms of that of the one-component system is proposed. The recipe is based (i) on an exact condition that has to be satisfied in the special limit where one of the components corresponds to point particles; and (ii) on the form of the radial distribution functions at contact as obtained from the Percus-Yevick equation in the three-dimensional system. The proposal is examined for hard discs and hard spheres by comparison with well-known equations of state for these systems and with simulation data. In the special case of d=3, our extension to mixtures of the Carnahan-Starling equation of state yields a better agreement with simulation than the already accurate Boublik-Mansoori-Carnahan-Starling-Leland equation of state.

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arXiv2001

A square-well model for the structural and thermodynamic properties of simple colloidal systems

A model for the radial distribution function $g(r)$ of a square-well fluid of variable width previously proposed [S. B. Yuste and A. Santos, J. Chem. Phys. {\bf 101}, 2355 (1994)] is revisited and simplified. The model provides an explicit expression for the Laplace transform of $rg(r)$, the coefficients being given as explicit functions of the density, the temperature, and the interaction range. In the limits corresponding to hard spheres and sticky hard spheres the model reduces to the analytical solutions of the Percus-Yevick equation for those potentials. The results can be useful to describe in a fully analytical way the structural and thermodynamic behavior of colloidal suspensions modeled as hard-core particles with a short-range attraction. Comparison with computer simulation data shows a general good agreement, even for relatively wide wells.

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arXiv2001

Virial coefficients and equations of state for mixtures of hard discs, hard spheres and hard hyperspheres

The composition-independent virial coefficients of a $d$-dimensional binary mixture of (additive) hard hyperspheres following from a recent proposal for the equation of state of the mixture [Santos, A., Yuste, S. B., and López de Haro, M., 1999, Molec. Phys., 96, 1] are examined. Good agreement between theoretical estimates and available exact or numerical results is found for $d=2$, 3, 4 and 5, except for mixtures whose components are very disparate in size. A slight modification that remedies this deficiency is introduced and the resummation of the associated virial series is carried out, leading to a new proposal for the equation of state. The case of binary hard-sphere mixtures ($d=3$) is analyzed in some detail.

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