Shape effects on the yield stress and deformation of silicon nanowires: A molecular dynamics simulation

The tension and compression of single-crystalline silicon nanowires (SiNWs) with different cross-sectional shapes are studied systematically using molecular dynamics simulation. The shape effects on the yield stresses are characterized. For the same surface to volume ratio, the circular cross-sectional SiNWs are stronger than the square cross-sectional ones under tensile loading, but reverse happens in compressive loading. With the atoms colored by least-squares atomic local shear strain, the deformation processes reveal that the failure modes of incipient yielding are dependent on the loading directions. The SiNWs under tensile loading slip in {111} surfaces, while the compressive loading leads the SiNWs to slip in the {110} surfaces. The present results are expected to contribute to the design of the silicon devices in nanosystems.

Turbulent collision of inertial particles: point-particle based, hybrid simulations and beyond

Point-particle based direct numerical simulation (PPDNS) has been a productive research tool for studying both single-particle and particle-pair statistics of inertial particles suspended in a turbulent carrier flow. Here we focus on its use in addressing particle-pair statistics relevant to the quantification of turbulent collision rate of inertial particles. PPDNS is particularly useful as the interaction of particles with small-scale (dissipative) turbulent motion of the carrier flow is mostly relevant. Furthermore, since the particle size may be much smaller than the Kolmogorov length of the background fluid turbulence, a large number of particles are needed to accumulate meaningful pair statistics. Starting from the relative simple Lagrangian tracking of so-called ghost particles, PPDNS has significantly advanced our theoretical understanding of the kinematic formulation of the turbulent geometric collision kernel by providing essential data on dynamic collision kernel, radial relative velocity, and radial distribution function. A recent extension of PPDNS is a hybrid direct numerical simulation (HDNS) approach in which the effect of local hydrodynamic interactions of particles is considered, allowing quantitative assessment of the enhancement of collision efficiency by fluid turbulence. Limitations and open issues in PPDNS and HDNS are discussed. Finally, on-going studies of turbulent collision of inertial particles using large-eddy simulations and particle- resolved simulations are briefly discussed.

TUNPOP: A simulation of the dynamics and structure of the yellowfin tuna stock and surface fishery of the Eastern Pacific Ocean

ENGLISH: Three distinct versions of TUNP0P, an age-structured computer simulation model of the eastern Pacific yellowfin tuna, Thunnus albacores, stock and surface tuna fishery, are used to reveal mechanisms which appear to have a significant effect on the fishery dynamics. Real data on this fishery are used to make deductions on the distribution of the fish and to show how that distribution might influence events in the fishery. The most important result of the paper is that the concept of the eastern Pacific yellowfin tuna stock as a homogeneous unit is inadequate to represent the recent history of the fishery. Inferences are made on the size and distribution of the underlying stock as well as its potential yield to the surface fishery as a result of alterations in the level and distribution of the effort. SPANISH: Se han empleado tres versiones diferentes de TUNP0P, un modelo de simulación de la computadora (basado en la estructura de la edad) de la población y la pesca epipelágica del atún aleta amarilla, Tbunnus albacares, del Pacífico oriental, para revelar los mecanismos que parecen tener un efecto importante en la dinámica pesquera. Se emplean los datos verdaderos de esta pesca para hacer deducciones sobre la distribución de los peces y para mostrar cómo puede influir esta distribución en los eventos de pesca. La conclusión más importante de este estudio es que el concepto de que la población del aleta amarilla del Pacífico oriental es una unidad homogénea, es inadecuado para representar la historia reciente de pesca. Se teoriza sobre la talla y distribución de la población subyacente como también sobre su producción potencial en la pesca epipelágica al cambiar el nivel y distribución del esfuerzo.

Large-eddy simulation of turbulent collision of heavy particles in isotropic turbulence

The small-scale motions relevant to the collision of heavy particles represent a general challenge to the conventional large-eddy simulation (LES) of turbulent particle-laden flows. As a first step toward addressing this challenge, we examine the capability of the LES method with an eddy viscosity subgrid scale (SGS) model to predict the collision-related statistics such as the particle radial distribution function at contact, the radial relative velocity at contact, and the collision rate for a wide range of particle Stokes numbers. Data from direct numerical simulation (DNS) are used as a benchmark to evaluate the LES using both a priori and a posteriori tests. It is shown that, without the SGS motions, LES cannot accurately predict the particle-pair statistics for heavy particles with small and intermediate Stokes numbers, and a large relative error in collision rate up to 60% may arise when the particle Stokes number is near St_K=0.5. The errors from the filtering operation and the SGS model are evaluated separately using the filtered-DNS (FDNS) and LES flow fields. The errors increase with the filter width and have nonmonotonic variations with the particle Stokes numbers. It is concluded that the error due to filtering dominates the overall error in LES for most particle Stokes numbers. It is found that the overall collision rate can be reasonably predicted by both FDNS and LES for St_K>3. Our analysis suggests that, for St_K<3, a particle SGS model must include the effects of SGS motions on the turbulent collision of heavy particles. The spectral analysis of the concentration fields of the particles with different Stokes numbers further demonstrates the important effects of the small-scale motions on the preferential concentration of the particles with small Stokes numbers.

Subgrid scale fluid velocity timescales seen by inertial particles in large-eddy simulation of particle-laden turbulence

Large-eddy simulation (LES) has emerged as a promising tool for simulating turbulent flows in general and, in recent years,has also been applied to the particle-laden turbulence with some success (Kassinos et al., 2007). The motion of inertial particles is much more complicated than fluid elements, and therefore, LES of turbulent flow laden with inertial particles encounters new challenges. In the conventional LES, only large-scale eddies are explicitly resolved and the effects of unresolved, small or subgrid scale (SGS) eddies on the large-scale eddies are modeled. The SGS turbulent flow field is not available. The effects of SGS turbulent velocity field on particle motion have been studied by Wang and Squires (1996), Armenio et al. (1999), Yamamoto et al. (2001), Shotorban and Mashayek (2006a,b), Fede and Simonin (2006), Berrouk et al. (2007), Bini and Jones (2008), and Pozorski and Apte (2009), amongst others. One contemporary method to include the effects of SGS eddies on inertial particle motions is to introduce a stochastic differential equation (SDE), that is, a Langevin stochastic equation to model the SGS fluid velocity seen by inertial particles (Fede et al., 2006; Shotorban and Mashayek, 2006a; Shotorban and Mashayek, 2006b; Berrouk et al., 2007; Bini and Jones, 2008; Pozorski and Apte, 2009).However, the accuracy of such a Langevin equation model depends primarily on the prescription of the SGS fluid velocity autocorrelation time seen by an inertial particle or the inertial particle–SGS eddy interaction timescale (denoted by $\delt T_{Lp}$ and a second model constant in the diffusion term which controls the intensity of the random force received by an inertial particle (denoted by C_0, see Eq. (7)). From the theoretical point of view, dTLp differs significantly from the Lagrangian fluid velocity correlation time (Reeks, 1977; Wang and Stock, 1993), and this carries the essential nonlinearity in the statistical modeling of particle motion. dTLp and C0 may depend on the filter width and particle Stokes number even for a given turbulent flow. In previous studies, dTLp is modeled either by the fluid SGS Lagrangian timescale (Fede et al., 2006; Shotorban and Mashayek, 2006b; Pozorski and Apte, 2009; Bini and Jones, 2008) or by a simple extension of the timescale obtained from the full flow field (Berrouk et al., 2007). In this work, we shall study the subtle and on-monotonic dependence of $\delt T_{Lp}$ on the filter width and particle Stokes number using a flow field obtained from Direct Numerical Simulation (DNS). We then propose an empirical closure model for $\delta T_{Lp}$. Finally, the model is validated against LES of particle-laden turbulence in predicting single-particle statistics such as particle kinetic energy. As a first step, we consider the particle motion under the one-way coupling assumption in isotropic turbulent flow and neglect the gravitational settling effect. The one-way coupling assumption is only valid for low particle mass loading.

Large-eddy simulation of flows past a flapping airfoil using immersed boundary method

The numerical simulation of flows past flapping foils at moderate Reynolds numbers presents two challenges to computational fluid dynamics: turbulent flows and moving boundaries. The direct forcing immersed boundary (IB) method has been devel- oped to simulate laminar flows. However, its performance in simulating turbulent flows and transitional flows with moving boundaries has not been fully evaluated. In the present work, we use the IB method to simulate fully developed turbulent channel flows and transitional flows past a stationary/plunging SD7003 airfoil. To suppress the non-physical force oscillations in the plunging case, we use the smoothed discrete delta function for interpolation in the IB method. The results of the present work demonstrate that the IB method can be used to simulate turbulent flows and transitional flows with moving boundaries.

An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces

Recent experiments have found that slip length could be as large as on the order of 1 mu m for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths which cannot be obtained by molecular dynamics simulation alone.

Atomistic simulation studies of the cement paste components

230 p.

Numerical simulation of a single fluid particle rising in non-Newtonian fluids

In this work, a level set method is developed for simulating the motion of a fluid particle rising in non-Newtonian fluids described by generalized Newtonian as well as viscoelastic model fluids. As the shear-thinning model we use a Carreau-Yasuda model, and the viscoelastic effect can be modeled with Oldroyd-B constitutive equations. The control volume formulation with the SIMPLEC algorithm incorporated is used to solve the governing equations on a staggered Eulerian grid. The level set method is implemented to compute the motion of a bubble in a Newtonian fluid as one of typical examples for validation, and the computational results are in good agreement with the reported experimental data．The level set method is also applied for simulating a Newtonian drop rising in Carreau-Yasuda and Oldroyd-B fluids．Numerical results including noticeably negative wake behind the drop and viscosity field are obtained, and compare satisfactorily with the known literature data.

Monte Carlo Simulation Of Thermal Fluctuations Below The Onset Of Rayleigh-Benard Convection

The density fluctuations below the onset of convection in the Rayleigh-Benard problem are studied with the direct simulation Monte Carlo method. The particle simulation results clearly show the connection between the static correlation functions of fluctuations below the critical Rayleigh number and the flow patterns above the onset of convection for small Knudsen number flows (Kn=0.01 and Kn=0.005). Furthermore, the physical nature for no convection in the Rayleigh-Benard problem under large Knudsen number conditions (Kn>0.028) is explained based on the dynamics of fluctuations.