Lattice-BGK approach to simulating granular flows

Many continuum theories for granular flow produce an equation of motion for the fluctuating kinetic energy density (granular temperature) that accounts for the energy lost in inelastic collisions. Apart from the presence of an extra dissipative term, this equation is very similar in form to the usual temperature equation in hydrodynamics. It is shown how a lattice-kinetic model based on the Bhatnagar-Gross-Krook (BGK) equation that was previously derived for a miscible two-component fluid may be modified to model the continuum equations for granular flow. This is done by noting that the variable corresponding to the concentration of one species follows an equation that is essentially analogous to the granular temperature equation. A simulation of an unforced granular fluid using the modified model reproduces the phenomenon of clustering instability, namely the spontaneous agglomeration of particles into dense clusters, which occurs generically in all granular flows. The success of the continuum theory in capturing the gross features of this basic phenomenon is discussed. Some shear flow simulations are also presented.     

Efficiency of the Incomplete Enumeration Algorithm for Monte-Carlo Simulation of Linear and Branched Polymers

We study the efficiency of the incomplete enumeration algorithm for linear and branched polymers. There is a qualitative difference in the efficiency in these two cases. The average time to generate an independent sample of configuration of polymer with n monomers varies as n ² for linear polymers for large n, but as exp(cn ^α) for branched (undirected and directed) polymers, where 0<α<1. On the binary tree, our numerical studies for n of order 10⁴ gives α = 0.333±0.005. We argue that α =1/3 exactly in this case. An erratum to this article can be found at .     

Electromagnetic proton-neutron knockout off <Superscript>16</Superscript>O : New achievements in theory

Results for the cross-sections of the exclusive ¹⁶O(e, e'pn)¹⁴N and ¹⁶O(γ, pn)¹⁴N knockout reactions are presented and discussed in different kinematics. In comparison with earlier work, a complete treatment of the center-of-mass (CM) effects in the nuclear one-body current is considered in connection with the problem of the lack of orthogonality between initial bound and final scattering states. The effects due to CM and orthogonalization are investigated in combination with different treatments of correlations in the two-nucleon overlap function and for different parametrizations of the two-body currents. The CM effects lead in super-parallel kinematics to a dramatic increase of the ¹⁶O(e, e'pn) cross-section to the 1₂ ⁺ excited state (3.95MeV) of ¹⁴N . In all the situations considered the results are very sensitive to the treatment of correlations. A crucial role is played by tensor correlations, but also the contribution of long-range correlations is important.     

A Monte Carlo model for seeded atomic flows in the transition regime

A simple model for the numerical determination of separation effects in seeded atomic gas flows is presented. The model is based on the known possibility to provide a statistically convergent estimate of the exact solution for a linear transport equation using the test particle Monte Carlo method. Accordingly, the flow field of the main gas is preliminary calculated and as a second step the linear transport equations obtained by fixing the target distribution in the collision term of the Boltzmann equation for both main and minority components are solved. Both solutions are based on appropriately devised test particle Monte Carlo methods. The second step, the critical one in evaluating the separation effects, is exact and thereby completely free of numerical diffusion. The model is described in details and illustrated by 2D test cases of atomic separation in shock fronts.     

Computational study of plasma-surface interaction in plasma-assisted technologies

The influence of the unevenness of substrates immersed into plasma important for plasma-based treatment of materials were studied by computer experiment. The role of both substrate properties and plasma parameters was investigated. For this analysis the combination of multidimensional fluid modelling and particle simulation was used. The fluid part of our model consisted of continuity equations for all charged species, energy balance equation for electrons and Poisson equation. The basic scattering processes were also included. The particle simulation technique was used both for the calculation of electron energy distribution function and for the derivation of quantities characterising plasma-surface interaction. This approach enabled us to study in detail the structure of the sheath and presheath near metal substrates with realistic geometries and finite dimensions. The main attention was devoted to the influence of substrate geometry in both macroscopic and microscopic spatial scales on the local electric fields in plasma.     

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

We employ the inverse Boltzmann method to coarse-grain three commonly used three-site water models (TIP3P, SPC and SPC/E) where one molecule is replaced with one coarse-grained particle with isotropic two-body interactions only. The shape of the coarse-grained potentials is dominated by the ratio of two lengths, which can be rationalized by the geometric constraints of the water clusters. It is shown that for simple two-body potentials either the radial distribution function or the geometrical packing can be optimized. In a similar way, as needed for multiscale methods, either the pressure or the compressibility can be fitted to the all atom liquid. In total, a speed-up by a factor of about 50 in computational time can be reached by this coarse-graining procedure.     

Kolmogorov-Smirnov method for the determination of signal time-shifts

The intermediate-state interaction and the structure of amplitudes of complicated processes in the medium (decays, reactions and the n transitions) are studied. It is proposed to use the branching ratio of channels of the free-space hadron-nucleon interaction as a test in the construction and verification of the models. The corresponding formulas for the processes in the medium are obtained. The connection between the particle self-energy and amplitudes of subprocesses is analyzed as well.     

The equilibrium limit of a constitutive model for two-phase granular mixtures and its numerical approximation

In this paper we analyze the equilibrium limit of the constitutive model for two-phase granular mixtures introduced in Papalexandris (2004) [13], and develop an algorithm for its numerical approximation. At, equilibrium, the constitutive model reduces to a strongly coupled, overdetermined system of quasilinear elliptic partial differential equations with respect to the pressure and the volume fraction of the solid granular phase. First we carry a perturbation analysis based on standard hydrostatic-type scaling arguments which reduces the complexity of the coupling of the equations. The perturbed system is then supplemented by an appropriate compatibility condition which arises from the properties of the gradient operator. Further, based on the Helmholtz decomposition and Ladyzhenskaya’s decomposition theorem, we develop a projection-type, Successive-Over-Relaxation numerical method. This method is general enough and can be applied to a variety of continuum models of complex mixtures and mixtures with micro-structure. We also prove that this method is both stable and consistent hence, under standard assumptions, convergent. The paper concludes with the presentation of representative numerical results.