arXiv subjects

A. Donev

Publications and source records attributed to A. Donev.

35 records · Page 2Linked to original sources

arXiv2013

Temporal Integrators for Fluctuating Hydrodynamics

Including the effect of thermal fluctuations in traditional computational fluid dynamics requires developing numerical techniques for solving the stochastic partial differential equations of fluctuating hydrodynamics. These Langevin equations possess a special fluctuation-dissipation structure that needs to be preserved by spatio-temporal discretizations in order for the computed solution to reproduce the correct long-time behavior. In particular, numerical solutions should approximate the Gibbs-Boltzmann equilibrium distribution, and ideally this will hold even for large time step sizes. We describe finite-volume spatial discretizations for the fluctuating Burgers and fluctuating incompressible Navier-Stokes equations that obey a discrete fluctuation-dissipation balance principle just like the continuum equations. We develop implicit-explicit predictor-corrector temporal integrators for the resulting stochastic method-of-lines discretization. These stochastic Runge-Kutta schemes treat diffusion implicitly and advection explicitly, are weakly second-order accurate for additive noise for small time steps, and give a good approximation to the equilibrium distribution even for very strong fluctuations. Numerical results demonstrate that a midpoint predictor-corrector scheme is very robust over a broad range of time step sizes.

physics.comp-ph↗

arXiv2012

Staggered Schemes for Fluctuating Hydrodynamics

We develop numerical schemes for solving the isothermal compressible and incompressible equations of fluctuating hydrodynamics on a grid with staggered momenta. We develop a second-order accurate spatial discretization of the diffusive, advective and stochastic fluxes that satisfies a discrete fluctuation-dissipation balance, and construct temporal discretizations that are at least second-order accurate in time deterministically and in a weak sense. Specifically, the methods reproduce the correct equilibrium covariances of the fluctuating fields to third (compressible) and second (incompressible) order in the time step, as we verify numerically. We apply our techniques to model recent experimental measurements of giant fluctuations in diffusively mixing fluids in a micro-gravity environment [A. Vailati et. al., Nature Communications 2:290, 2011]. Numerical results for the static spectrum of non-equilibrium concentration fluctuations are in excellent agreement between the compressible and incompressible simulations, and in good agreement with experimental results for all measured wavenumbers.

physics.flu-dyn↗

arXiv2011

Enhancement of Diffusive Transport by Nonequilibrium Thermal Fluctuations

We study the contribution of advection by thermal velocity fluctuations to the effective diffusion coefficient in a mixture of two identical fluids. The steady-state diffusive flux in a finite system subject to a concentration gradient is enhanced because of long-range correlations between concentration fluctuations and fluctuations of the velocity parallel to the concentration gradient. The enhancement of the diffusive transport depends on the system size L and grows as \ln(L/L_{0}) in quasi-two dimensional systems, while in three dimensions it grows as L_{0}^{-1}-L^{-1}, where L_{0} is a reference length. The predictions of a simple fluctuating hydrodynamics theory, closely related to second-order mode-mode coupling analysis, are compared to results from particle simulations and a finite-volume solver and excellent agreement is observed. We elucidate the direct connection to the long-time tail of the velocity autocorrelation function in finite systems, as well as finite-size corrections employed in molecular dynamics calculations. Our results conclusively demonstrate that the nonlinear advective terms need to be retained in the equations of fluctuating hydrodynamics when modeling transport in small-scale finite systems.

cond-mat.mes-hall↗

arXiv2011

Diffusive Transport Enhanced by Thermal Velocity Fluctuations

We study the contribution of advection by thermal velocity fluctuations to the effective diffusion coefficient in a mixture of two indistinguishable fluids. The enhancement of the diffusive transport depends on the system size L and grows as \ln(L/L_0) in quasi two-dimensional systems, while in three dimensions it scales as L_0^{-1}-L^{-1}, where L_0 is a reference length. The predictions of a simple fluctuating hydrodynamics theory are compared to results from particle simulations and a finite-volume solver and excellent agreement is observed. Our results conclusively demonstrate that the nonlinear advective terms need to be retained in the equations of fluctuating hydrodynamics when modeling transport in small-scale finite systems.

cond-mat.mes-hall↗

arXiv2009

On the Accuracy of Finite-Volume Schemes for Fluctuating Hydrodynamics

This paper describes the development and analysis of finite-volume methods for the Landau-Lifshitz Navier-Stokes (LLNS) equations and related stochastic partial differential equations in fluid dynamics. The LLNS equations incorporate thermal fluctuations into macroscopic hydrodynamics by the addition of white-noise fluxes whose magnitudes are set by a fluctuation-dissipation relation. Originally derived for equilibrium fluctuations, the LLNS equations have also been shown to be accurate for non-equilibrium systems. Previous studies of numerical methods for the LLNS equations focused primarily on measuring variances and correlations computed at equilibrium and for selected non-equilibrium flows. In this paper, we introduce a more systematic approach based on studying discrete equilibrium structure factors for a broad class of explicit linear finite-volume schemes. This new approach provides a better characterization of the accuracy of a spatio-temporal discretization as a function of wavenumber and frequency, allowing us to distinguish between behavior at long wavelengths, where accuracy is a prime concern, and short wavelengths, where stability concerns are of greater importance. We use this analysis to develop a specialized third-order Runge Kutta scheme that minimizes the temporal integration error in the discrete structure factor at long wavelengths for the one-dimensional linearized LLNS equations. Together with a novel method for discretizing the stochastic stress tensor in dimension larger than one, our improved temporal integrator yields a scheme for the three-dimensional equations that satisfies a discrete fluctuation-dissipation balance for small time steps and is also sufficiently accurate even for time steps close to the stability limit.

physics.flu-dyn↗

arXiv2009

A hybrid particle-continuum method for hydrodynamics of complex fluids

A previously-developed hybrid particle-continuum method [J. B. Bell, A. Garcia and S. A. Williams, SIAM Multiscale Modeling and Simulation, 6:1256-1280, 2008] is generalized to dense fluids and two and three dimensional flows. The scheme couples an explicit fluctuating compressible Navier-Stokes solver with the Isotropic Direct Simulation Monte Carlo (DSMC) particle method [A. Donev and A. L. Garcia and B. J. Alder, ArXiv preprint 0908.0510]. To achieve bidirectional dynamic coupling between the particle (microscale) and continuum (macroscale) regions, the continuum solver provides state-based boundary conditions to the particle subdomain, while the particle solver provides flux-based boundary conditions for the continuum subdomain. The equilibrium diffusive (Brownian) motion of a large spherical bead suspended in a particle fluid is examined, demonstrating that the hybrid method correctly reproduces the velocity autocorrelation function of the bead but only if thermal fluctuations are included in the continuum solver. Finally, the hybrid is applied to the well-known adiabatic piston problem and it is found that the hybrid correctly reproduces the slow non-equilibrium relaxation of the piston toward thermodynamic equilibrium but, again, only the continuum solver includes stochastic (white-noise) flux terms. These examples clearly demonstrate the need to include fluctuations in continuum solvers employed in hybrid multiscale methods.

cond-mat.soft↗

arXiv2009

First-Passage Kinetic Monte Carlo method

We present a new efficient method for Monte Carlo simulations of diffusion-reaction processes. First introduced by us in [Phys. Rev. Lett., 97:230602, 2006], the new algorithm skips the traditional small diffusion hops and propagates the diffusing particles over long distances through a sequence of super-hops, one particle at a time. By partitioning the simulation space into non-overlapping protecting domains each containing only one or two particles, the algorithm factorizes the N-body problem of collisions among multiple Brownian particles into a set of much simpler single-body and two-body problems. Efficient propagation of particles inside their protective domains is enabled through the use of time-dependent Green's functions (propagators) obtained as solutions for the first-passage statistics of random walks. The resulting Monte Carlo algorithm is event-driven and asynchronous; each Brownian particle propagates inside its own protective domain and on its own time clock. The algorithm reproduces the statistics of the underlying Monte-Carlo model exactly. Extensive numerical examples demonstrate that for an important class of diffusion-reaction models the new algorithm is efficient at low particle densities, where other existing algorithms slow down severely.

cond-mat.mtrl-sci↗

arXiv2009

A Thermodynamically-Consistent Non-Ideal Stochastic Hard-Sphere Fluid

A grid-free variant of the Direct Simulation Monte Carlo (DSMC) method is proposed, named the Isotropic DSMC (I-DSMC) method, that is suitable for simulating dense fluid flows at molecular scales. The I-DSMC algorithm eliminates all grid artifacts from the traditional DSMC algorithm; it is Galilean invariant and microscopically isotropic. The stochastic collision rules in I-DSMC are modified to yield a non-ideal structure factor that gives consistent compressibility, as first proposed in [Phys. Rev. Lett. 101:075902 (2008)]. The resulting Stochastic Hard Sphere Dynamics (SHSD) fluid is empirically shown to be thermodynamically identical to a deterministic Hamiltonian system of penetrable spheres interacting with a linear core pair potential, well-described by the hypernetted chain (HNC) approximation. We apply a stochastic Enskog kinetic theory for the SHSD fluid to obtain estimates for the transport coefficients that are in excellent agreement with particle simulations over a wide range of densities and collision rates. The fluctuating hydrodynamic behavior of the SHSD fluid is verified by comparing its dynamic structure factor against theory based on the Landau-Lifshitz Navier-Stokes equations. We also study the Brownian motion of a nano-particle suspended in an SHSD fluid and find a long-time power-law tail in its velocity autocorrelation function consistent with hydrodynamic theory and molecular dynamics calculations.

cond-mat.stat-mech↗

arXiv2009

A First-Passage Kinetic Monte Carlo Algorithm for Complex Diffusion-Reaction Systems

We develop an asynchronous event-driven First-Passage Kinetic Monte Carlo (FPKMC) algorithm for continuous time and space systems involving multiple diffusing and reacting species of spherical particles in two and three dimensions. The FPKMC algorithm presented here is based on the method introduced in [Phys. Rev. Lett., 97:230602, 2006] and is implemented in a robust and flexible framework. Unlike standard KMC algorithms such as the n-fold algorithm, FPKMC is most efficient at low densities where it replaces the many small hops needed for reactants to find each other with large first-passage hops sampled from exact time-dependent Green's functions, without sacrificing accuracy. We describe in detail the key components of the algorithm, including the event-loop and the sampling of first-passage probability distributions, and demonstrate the accuracy of the new method. We apply the FPKMC algorithm to the challenging problem of simulation of long-term irradiation of metals, relevant to the performance and aging of nuclear materials in current and future nuclear power plants. The problem of radiation damage spans many decades of time-scales, from picosecond spikes caused by primary cascades, to years of slow damage annealing and microstructure evolution. Our implementation of the FPKMC algorithm has been able to simulate the irradiation of a metal sample for durations that are orders of magnitude longer than any previous simulations using the standard Object KMC or more recent asynchronous algorithms.

cond-mat.mtrl-sci↗

arXiv2006

Hypoconstrained Jammed Packings of Nonspherical Hard Particles: Ellipses and Ellipsoids

Continuing on recent computational and experimental work on jammed packings of hard ellipsoids [Donev et al., Science, vol. 303, 990-993] we consider jamming in packings of smooth strictly convex nonspherical hard particles. We explain why the isocounting conjecture, which states that for large disordered jammed packings the average contact number per particle is twice the number of degrees of freedom per particle (\bar{Z}=2d_{f}), does not apply to nonspherical particles. We develop first- and second-order conditions for jamming, and demonstrate that packings of nonspherical particles can be jammed even though they are hypoconstrained (\bar{Z}<2d_{f}). We apply an algorithm using these conditions to computer-generated hypoconstrained ellipsoid and ellipse packings and demonstrate that our algorithm does produce jammed packings, even close to the sphere point. We also consider packings that are nearly jammed and draw connections to packings of deformable (but stiff) particles. Finally, we consider the jamming conditions for nearly spherical particles and explain quantitatively the behavior we observe in the vicinity of the sphere point.

cond-mat.mtrl-sci↗

arXiv2006

Packing Hyperspheres in High-Dimensional Euclidean Spaces

We present the first study of disordered jammed hard-sphere packings in four-, five- and six-dimensional Euclidean spaces. Using a collision-driven packing generation algorithm, we obtain the first estimates for the packing fractions of the maximally random jammed (MRJ) states for space dimensions $d=4$, 5 and 6 to be $ϕ_{MRJ} \simeq 0.46$, 0.31 and 0.20, respectively. To a good approximation, the MRJ density obeys the scaling form $ϕ_{MRJ}= c_1/2^d+(c_2 d)/2^d$, where $c_1=-2.72$ and $c_2=2.56$, which appears to be consistent with high-dimensional asymptotic limit, albeit with different coefficients. Calculations of the pair correlation function $g_{2}(r)$ and structure factor $S(k)$ for these states show that short-range ordering appreciably decreases with increasing dimension, consistent with a recently proposed ``decorrelation principle,'' which, among othe things, states that unconstrained correlations diminish as the dimension increases and vanish entirely in the limit $d \to \infty$. As in three dimensions (where $ϕ_{MRJ} \simeq 0.64$), the packings show no signs of crystallization, are isostatic, and have a power-law divergence in $g_{2}(r)$ at contact with power-law exponent $\simeq 0.4$. Across dimensions, the cumulative number of neighbors equals the kissing number of the conjectured densest packing close to where $g_{2}(r)$ has its first minimum. We obtain estimates for the freezing and melting desnities for the equilibrium hard-sphere fluid-solid transition, $ϕ_F \simeq 0.32$ and $ϕ_M \simeq 0.39$, respectively, for $d=4$, and $ϕ_F \simeq 0.19$ and $ϕ_M \simeq 0.24$, respectively, for $d=5$.

cond-mat.stat-mech↗

arXiv2006

Do Binary Hard Disks Exhibit an Ideal Glass Transition?

We demonstrate that there is no ideal glass transition in a binary hard-disk mixture by explicitly constructing an exponential number of jammed packings with densities spanning the spectrum from the accepted ``amorphous'' glassy state to the phase-separated crystal. Thus the configurational entropy cannot be zero for an ideal amorphous glass, presumed distinct from the crystal in numerous theoretical and numerical estimates in the literature. This objection parallels our previous critique of the idea that there is a most-dense random (close) packing for hard spheres [Torquato et al, Phys. Rev. Lett., 84, 2064 (2000)].

cond-mat.stat-mech↗

arXiv2005

Tetratic Order in the Phase Behavior of a Hard-Rectangle System

Previous Monte Carlo investigations by Wojciechowski \emph{et al.} have found two unusual phases in two-dimensional systems of anisotropic hard particles: a tetratic phase of four-fold symmetry for hard squares [Comp. Methods in Science and Tech., 10: 235-255, 2004], and a nonperiodic degenerate solid phase for hard-disk dimers [Phys. Rev. Lett., 66: 3168-3171, 1991]. In this work, we study a system of hard rectangles of aspect ratio two, i.e., hard-square dimers (or dominos), and demonstrate that it exhibits a solid phase with both of these unusual properties. The solid shows tetratic, but not nematic, order, and it is nonperiodic having the structure of a random tiling of the square lattice with dominos. We obtain similar results with both a classical Monte Carlo method using true rectangles and a novel molecular dynamics algorithm employing rectangles with rounded corners. It is remarkable that such simple convex two-dimensional shapes can produce such rich phase behavior. Although we have not performed exact free-energy calculations, we expect that the random domino tiling is thermodynamically stabilized by its degeneracy entropy, well-known to be $1.79k_{B}$ per particle from previous studies of the dimer problem on the square lattice. Our observations are consistent with a KTHNY two-stage phase transition scenario with two continuous phase transitions, the first from isotropic to tetratic liquid, and the second from tetratic liquid to solid.

cond-mat.stat-mech↗

arXiv2005

Comment on "Jamming at zero temperature and zero applied stress: The epitome of disorder"

O'Hern, Silbert, Liu and Nagel [Phys. Rev. E. 68, 011306 (2003)] (OSLN) claim that a special point $J$ of a "jamming phase diagram" (in density, temperature, stress space) is related to random close packing of hard spheres, and that it represents, for their suggested definitions of jammed and random, the recently introduced maximally random jammed state. We point out several difficulties with their definitions and question some of their claims. Furthermore, we discuss the connections between their algorithm and other hard-sphere packing algorithms in the literature.

cond-mat.mtrl-sci↗

arXiv2005

Unexpected Density Fluctuations in Jammed Disordered Sphere Packings

We computationally study jammed disordered hard-sphere packings as large as a million particles. We show that the packings are saturated and hyperuniform, i.e., that local density fluctuations grow only as a logarithmically-augmented surface area rather than the volume of the window. The structure factor shows an unusual non-analytic linear dependence near the origin, $S(k)\sim|k|$. In addition to exponentially damped oscillations seen in liquids, this implies a weak power-law tail in the total correlation function, $h(r)\sim-r^{-4}$, and a long-ranged direct correlation function.

cond-mat.stat-mech↗

arXiv2004

Pair Correlation Function Characteristics of Nearly Jammed Disordered and Ordered Hard-Sphere Packings

We study the approach to jamming in hard-sphere packings, and, in particular, the pair correlation function $g_{2}(r)$ around contact, both theoretically and computationally. Our computational data unambiguously separates the narrowing delta-function contribution to $g_{2}$ due to emerging interparticle contacts from the background contribution due to near contacts. The data also shows with unprecedented accuracy that disordered hard-sphere packings are strictly isostatic, i.e., the number of exact contacts in the jamming limit is exactly equal to the number of degrees of freedom, once rattlers are removed. For such isostatic packings, we derive a theoretical connection between the probability distribution of interparticle forces $P_{f}(f)$, which we measure computationally, and the contact contribution to $g_{2}$. We verify this relation for computationally-generated isostatic packings that are representative of the maximally jammed random state. We clearly observe a maximum in $P_{f}$ and a nonzero probability of zero force. We computationally observe an unusual power-law divergence in the near-contact contribution to $g_{2}$, persistent even in the jamming limit, with an exponent of -0.4. We also present the first computational data on the contact-contribution to $g_{2}$ for vacancy-diluted FCC crystal packings and also investigate partially crystallized packings along the transition from maximally disordered to fully ordered packings. Unlike previous studies, we find that ordering has a significant impact on the shape of $P_{f}$ for small forces.

cond-mat.stat-mech↗

arXiv2001

Random manifolds in non-linear resistor networks: Applications to varistors and superconductors

We show that current localization in polycrystalline varistors occurs on paths which are, usually, in the universality class of the directed polymer in a random medium. We also show that in ceramic superconductors, voltage localizes on a surface which maps to an Ising domain wall. The emergence of these manifolds is explained and their structure is illustrated using direct solution of non-linear resistor networks.

cond-mat.stat-mech↗