arXiv subjects

Andrés Santos

Publications and source records attributed to Andrés Santos.

At least 37 records · Page 2Linked to original sources

arXiv2023

Structural properties of hard-disk fluids under single-file confinement

The structural properties of confined single-file hard-disk fluids are studied analytically by means of a mapping of the original system onto a one-dimensional mixture of non-additive hard rods, the mapping being exact in the polydisperse limit. Standard statistical-mechanical results are used as a starting point to derive thermodynamic and structural properties of the one-dimensional mixture, where the condition that all particles have the same chemical potential must be taken into account. Analytical results are then provided for the $n$th neighbor probability distribution function, the radial distribution function, and the structure factor, a very good agreement being observed upon comparison with simulation data from the literature. Moreover, we have analyzed the scaling form for the disappearance of defects in the zigzag configuration for high pressure, and have obtained the translational correlation length and the structural crossover in the oscillation frequency for asymptotically large distances.

cond-mat.soft↗

arXiv2023

Translational and rotational non-Gaussianities in homogeneous freely evolving granular gases

The importance of roughness in the modeling of granular gases has been increasingly considered in recent years. In this paper, a freely evolving homogeneous granular gas of inelastic and rough hard disks or spheres is studied under the assumptions of the Boltzmann kinetic equation. The homogeneous base state reached by the system is studied from a theoretical point of view using a Sonine approximation, in contrast to a previous Maxwellian approach. A general theoretical description is done in terms of $d_t$ translational and $d_r$ rotational degrees of freedom, which accounts for the cases of spheres ($d_t=d_r=3$) and disks ($d_t=2$, $d_r=1$) within a unified framework. The non-Gaussianities of the velocity distribution function of this state are determined by means of the first nontrivial cumulants and by the derivation of non-Maxwellian high-velocity tails. The results are validated by computer simulations using direct simulation Monte Carlo and event-driven molecular dynamics algorithms.

cond-mat.soft↗

arXiv2023

Equation of state of hard-disk fluids under single-file confinement

The exact transfer-matrix solution for the longitudinal equilibrium properties of the single-file hard-disk fluid is used to study the limiting low- and high-pressure behaviors analytically as functions of the pore width. In the low-pressure regime, the exact third and fourth virial coefficients are obtained, which involve single and double integrals, respectively. Moreover, we show that the standard irreducible diagrams do not provide a complete account of the virial coefficients in confined geometries. The asymptotic equation of state in the high-pressure limit is seen to present a simple pole at the close-packing linear density, as in the hard-rod fluid, but, in contrast to the latter case, the residue is $2$. Since, for an arbitrary pressure, the exact transfer-matrix treatment requires the numerical solution of an eigenvalue integral equation, we propose here two simple approximations to the equation of state, with different complexity levels, and carry out an extensive assessment of their validity and practical convenience vs the exact solution and available computer simulations.

cond-mat.stat-mech↗

arXiv2023

A heuristic approach for the densest packing fraction of hard-sphere mixtures

In a previous work, a simple approach to derive the jamming packing fraction of a hard-sphere mixture from the knowledge of the random close-packing fraction of the monocomponent system was proposed. Now, an extension of that approach is applied to provide an approximate formula for the densest packing fraction of a given hard-sphere mixture in terms of the fcc close-packing fraction of a monocomponent hard-sphere system and of a single parameter encapsulating the dependence on the size ratios and the number of spheres in the unit cell. Comparison with recent results for such densest packing fraction of binary and ternary systems is performed and reasonable agreement is obtained.

cond-mat.soft↗

arXiv2022

Mpemba-like effect protocol for granular gases of inelastic and rough hard disks

We study the conditions under which a Mpemba-like effect emerges in granular gases of inelastic and rough hard disks driven by a class of thermostats characterized by the splitting of the noise intensity into translational and rotational counterparts. Thus, granular particles are affected by a stochastic force and a stochastic torque, which inject translational and rotational energy, respectively. We realize that a certain choice of a thermostat of this class can be characterized just by the total intensity and the fraction of noise transferred to the rotational degree of freedom with respect to the translational ones. Firstly, Mpemba effect is characterized by the appearance of a crossing between the temperature curves of the considered samples. Later, an overshoot of the temperature evolution with respect to the steady-state value is observed and the mechanism of Mpemba effect generation is changed. The election of parameters allows to design plausible protocols based on these thermostats for generating the initial states to observe the Mpemba-like effect in experiments. In order to obtain explicit results, we use a well-founded Maxwellian approximation for the evolution dynamics and the steady-state quantities. Finally, theoretical results are compared with direct simulation Monte Carlo and molecular dynamics results, and a very good agreement is found.

cond-mat.soft↗

arXiv2022

Kinetic Theory and Memory Effects of Homogeneous Inelastic Granular Gases under Nonlinear Drag

We study a dilute granular gas immersed in a thermal bath made of smaller particles with masses not much smaller than the granular ones in this work. Granular particles are assumed to have inelastic and hard interactions, losing energy in collisions as accounted by a constant coefficient of normal restitution. The interaction with the thermal bath is modeled by a nonlinear drag force plus a white-noise stochastic force. The kinetic theory for this system is described by an Enskog--Fokker--Planck equation for the one-particle velocity distribution function. To get explicit results of the temperature aging and steady states, Maxwellian and first Sonine approximations are developed. The latter takes into account the coupling of the excess kurtosis with the temperature. Theoretical predictions are compared with direct simulation Monte Carlo and event-driven molecular dynamics simulations. While good results for the granular temperature are obtained from the Maxwellian approximation, a much better agreement, especially as inelasticity and drag nonlinearity increase, is found when using the first Sonine approximation. The latter approximation is, additionally, crucial to account for memory effects such as Mpemba and Kovacs-like ones.

cond-mat.soft↗

arXiv2022

Granular gas of inelastic and rough Maxwell particles

The most widely used model for granular gases is perhaps the inelastic hard-sphere model (IHSM), where the grains are assumed to be perfectly smooth spheres colliding with a constant coefficient of normal restitution. A much more tractable model is the inelastic Maxwell model (IMM), in which the velocity-dependent collision rate is replaced by an effective mean-field constant. This simplification has been taken advantage of by many researchers to find a number of exact results within the IMM. On the other hand, both the IHSM and IMM neglect the impact of roughness -- generally present in real grains -- on the dynamic properties of a granular gas. This is remedied by the inelastic rough hard-sphere model (IRHSM), where, apart from the coefficient of normal restitution, a constant coefficient of tangential restitution is introduced. In parallel to the simplification carried out when going from the IHSM to the IMM, we propose in this paper an inelastic rough Maxwell model (IRMM) as a simplification of the IRHSM. The tractability of the proposed model is illustrated by the exact evaluation of the collisional moments of first and second degree, and the most relevant ones of third and fourth degree. The results are applied to the evaluation of the rotational-to-translational temperature ratio and the velocity cumulants in the homogeneous cooling state.

cond-mat.soft↗

arXiv2022

Structural and thermodynamic properties of fluids whose molecules interact via one-, two-, and three-step potentials

The structural and thermodynamic properties of fluids whose molecules interact via potentials with a hard-core plus a square well, a square shoulder, and a second square well, are considered. Those properties are derived by using a (semi-analytical) rational-function approximation method as a particular case of the more general formulation provided earlier involving potentials with a hard-core plus $n$ piecewise constant sections. Comparison of the results with recent simulation data confirms the usefulness of the approach.

cond-mat.soft↗

arXiv2022

Thermal versus entropic Mpemba effect in molecular gases with nonlinear drag

Loosely speaking, the Mpemba effect appears when hotter systems cool sooner or, in a more abstract way, when systems further from equilibrium relax faster. In this paper, we investigate the Mpemba effect in a molecular gas with nonlinear drag, both analytically (by employing the tools of kinetic theory) and numerically (direct simulation Monte Carlo of the kinetic equation and event-driven molecular dynamics). The analysis is carried out via two alternative routes, recently considered in the literature: first, the kinetic or thermal route, in which the Mpemba effect is characterized by the crossing of the evolution curves of the kinetic temperature (average kinetic energy), and, second, the stochastic thermodynamics or entropic route, in which the Mpemba effect is characterized by the crossing of the distance to equilibrium in probability space. In general, a nonmutual correspondence between the thermal and entropic Mpemba effects is found, i.e., there may appear the thermal effect without its entropic counterpart or vice versa. Furthermore, a nontrivial overshoot with respect to equilibrium of the thermal relaxation makes it necessary to revise the usual definition of the thermal Mpemba effect, which is shown to be better described in terms of the relaxation of the local equilibrium distribution. Our theoretical framework, which involves an extended Sonine approximation in which not only the excess kurtosis but also the sixth cumulant is retained, gives an excellent account of the behavior observed in simulations.

cond-mat.soft↗

arXiv2021

Structural properties of additive binary hard-sphere mixtures. III. Direct correlation functions

An analysis of the direct correlation functions $c_{ij} (r)$ of binary additive hard-sphere mixtures of diameters $σ_s$ and $σ_b$ (where the subscripts $s$ and $b$ refer to the "small" and "big" spheres, respectively), as obtained with the rational-function approximation method and the WM scheme introduced in previous work [S.\ Pieprzyk \emph{et al.}, Phys.\ Rev.\ E {\bf 101}, 012117 (2020)], is performed. The results indicate that the functions $c_{ss}(r<σ_s)$ and $c_{bb}(r<σ_b)$ in both approaches are monotonic and can be well represented by a low-order polynomial, while the function $c_{sb}(r<\frac{1}{2}(σ_b+σ_s))$ is not monotonic and exhibits a well defined minimum near $r=\frac{1}{2}(σ_b-σ_s)$, whose properties are studied in detail. Additionally, we show that the second derivative $c_{sb}''(r)$ presents a jump discontinuity at $r=\frac{1}{2}(σ_b-σ_s)$ whose magnitude satisfies the same relationship with the contact values of the radial distribution function as in the Percus-Yevick theory.

cond-mat.soft↗

arXiv2021

Fetal MRI by robust deep generative prior reconstruction and diffeomorphic registration: application to gestational age prediction

Magnetic resonance imaging of whole fetal body and placenta is limited by different sources of motion affecting the womb. Usual scanning techniques employ single-shot multi-slice sequences where anatomical information in different slices may be subject to different deformations, contrast variations or artifacts. Volumetric reconstruction formulations have been proposed to correct for these factors, but they must accommodate a non-homogeneous and non-isotropic sampling, so regularization becomes necessary. Thus, in this paper we propose a deep generative prior for robust volumetric reconstructions integrated with a diffeomorphic volume to slice registration method. Experiments are performed to validate our contributions and compare with a state of the art method in a cohort of $72$ fetal datasets in the range of $20-36$ weeks gestational age. Results suggest improved image resolution and more accurate prediction of gestational age at scan when comparing to a state of the art reconstruction method. In addition, gestational age prediction results from our volumetric reconstructions compare favourably with existing brain-based approaches, with boosted accuracy when integrating information of organs other than the brain. Namely, a mean absolute error of $0.618$ weeks ($R^2=0.958$) is achieved when combining fetal brain and trunk information.

eess.IV↗

arXiv2021

Hydrodynamics of granular gases of inelastic and rough hard disks or spheres. II. Stability analysis

Conditions for the stability under linear perturbations around the homogeneous cooling state are studied for dilute granular gases of inelastic and rough hard disks or spheres with constant coefficients of normal ($α$) and tangential ($β$) restitution. After a formally exact linear stability analysis of the Navier--Stokes--Fourier hydrodynamic equations in terms of the translational ($d_t$) and rotational ($d_r$) degrees of freedom, the transport coefficients derived in the companion paper [A. Megías and A. Santos, "Hydrodynamics of granular gases of inelastic and rough hard disks or spheres. I. Transport coefficients," Phys. Rev. E 104, 034901 (2021)] are employed. Known results for hard spheres [V. Garzó, A. Santos, and G. M. Kremer, Phys. Rev. E 97, 052901 (2018)] are recovered by setting $d_t=d_r=3$, while novel results for hard disks ($d_t=2$, $d_r=1$) are obtained. In the latter case, a high-inelasticity peculiar region in the $(α,β)$ parameter space is found, inside which the critical wave number associated with the longitudinal modes diverges. Comparison with event-driven molecular dynamics simulations for dilute systems of hard disks at $α=0.2$ shows that this theoretical region of absolute instability may be an artifact of the extrapolation to high inelasticity of the approximations made in the derivation of the transport coefficients, although it signals a shrinking of the conditions for stability. In the case of moderate inelasticity ($α=0.7$), however, a good agreement between the theoretical predictions and the simulation results is found.

cond-mat.soft↗

arXiv2021

Hydrodynamics of granular gases of inelastic and rough hard disks or spheres. I. Transport coefficients

The transport coefficients for dilute granular gases of inelastic and rough hard disks or spheres with constant coefficients of normal ($α$) and tangential ($β$) restitution are obtained in a unified framework as functions of the number of translational ($d_t$) and rotational ($d_r$) degrees of freedom. The derivation is carried out by means of the Chapman--Enskog method with a Sonine-like approximation in which, in contrast to previous approaches, the reference distribution function for angular velocities does not need to be specified. The well-known case of purely smooth $d$-dimensional particles is recovered by setting $d_t=d$ and formally taking the limit $d_r\to 0$. In addition, previous results [G. M. Kremer, A. Santos, and V. Garzó, Phys. Rev. E 90, 022205 (2014)] for hard spheres are reobtained by taking $d_t=d_r=3$, while novel results for hard-disk gases are derived with the choice $d_t=2$, $d_r=1$. The singular quasismooth limit ($β\to -1$) and the conservative Pidduck's gas ($α=β=1$) are also obtained and discussed.

cond-mat.soft↗

arXiv2021

Structural properties of additive binary hard-sphere mixtures. II. Asymptotic behavior and structural crossovers

The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach combining accurate molecular dynamics simulation data, the pole structure representation of the total correlation functions, and the Ornstein-Zernike equation are considered. The density, composition, and size-ratio dependencies of the leading poles of the Fourier transforms of the total correlation functions $h_{ij} (r)$ of such mixtures are presented, those poles accounting for the asymptotic decay of $h_{ij} (r)$ for large $r$. Structural crossovers, in which the asymptotic wavelength of the oscillations of the total correlation functions changes discontinuously, are investigated. The behavior of the structural crossover lines as the size ratio and densities of the two species are changed is also discussed.

cond-mat.soft↗

arXiv2021

The Newcomb-Benford law: Scale invariance and a simple Markov process based on it

The Newcomb-Benford law, also known as the first-digit law, gives the probability distribution associated with the first digit of a dataset, so that, for example, the first significant digit has a probability of $30.1$ % of being $1$ and $4.58$ % of being $9$. This law can be extended to the second and next significant digits. This article presents an introduction to the discovery of the law, its derivation from the scale invariance property, as well as some applications and examples, are presented. Additionally, a simple model of a Markov process inspired by scale invariance is proposed. Within this model, it is proved that the probability distribution irreversibly converges to the Newcomb-Benford law, in analogy to the irreversible evolution toward equilibrium of physical systems in thermodynamics and statistical mechanics.

physics.pop-ph↗

arXiv2021

Relative entropy of freely cooling granular gases. A molecular dynamics study

Whereas the original Boltzmann's $H$-theorem applies to elastic collisions, its rigorous generalization to the inelastic case is still lacking. Nonetheless, it has been conjectured in the literature that the relative entropy of the velocity distribution function with respect to the homogeneous cooling state (HCS) represents an adequate nonequilibrium entropy-like functional for an isolated freely cooling granular gas. In this work, we present molecular dynamics results reinforcing this conjecture and rejecting the choice of the Maxwellian over the HCS as a reference distribution. These results are qualitatively predicted by a simplified theoretical toy model. Additionally, a Maxwell-demon-like velocity-inversion simulation experiment highlights the microscopic irreversibility of the granular gas dynamics, monitored by the relative entropy, where a short ``anti-kinetic'' transient regime appears for nearly elastic collisions only.

cond-mat.soft↗

arXiv2021

Mpemba effect in inertial suspensions

The Mpemba effect (a counterintuitive thermal relaxation process where an initially hotter system may cool down to the steady state sooner than an initially colder system) is studied in terms of a model of inertial suspensions under shear. The relaxation to a common steady state of a suspension initially prepared in a quasi-equilibrium state is compared with that of a suspension initially prepared in a nonequilibrium sheared state. Two classes of Mpemba effect are identified, the normal and the anomalous one. The former is generic, in the sense that the kinetic temperature starting from a cold nonequilibrium sheared state is overtaken by the one starting from a hot quasi-equilibrium state, due to the absence of initial viscous heating in the latter, resulting in a faster initial cooling. The anomalous Mpemba effect is opposite to the normal one since, despite the initial slower cooling of the nonequilibrium sheared state, it can eventually overtake an initially colder quasi-equilibrium state. The theoretical results based on kinetic theory agree with those obtained from event-driven simulations for inelastic hard spheres. It is also confirmed the existence of the inverse Mpemba effect, which is a peculiar heating process, in these suspensions. More particularly, we find the existence of a mixed process in which both heating and cooling can be observed during relaxation.

cond-mat.stat-mech↗

arXiv2020

Kullback--Leibler Divergence of a Freely Cooling Granular Gas

Finding the proper entropy-like Lyapunov functional associated with the inelastic Boltzmann equation for an isolated freely cooling granular gas is a still unsolved challenge. The original $H$-theorem hypotheses do not fit here and the $H$-functional presents some additional measure problems that are solved by the Kullback--Leibler divergence (KLD) of a reference velocity distribution function from the actual distribution. The right choice of the reference distribution in the KLD is crucial for the latter to qualify or not as a Lyapunov functional, the asymptotic "homogeneous cooling state" (HCS) distribution being a potential candidate. Due to the lack of a formal proof far from the quasielastic limit, the aim of this work is to support this conjecture aided by molecular dynamics simulations of inelastic hard disks and spheres in a wide range of values for the coefficient of restitution ($α$) and for different initial conditions. Our results reject the Maxwellian distribution as a possible reference, whereas they reinforce the HCS one. Moreover, the KLD is used to measure the amount of information lost on using the former rather than the latter, revealing a non-monotonic dependence with $α$.

cond-mat.soft↗