An Optimizing Code Generator for a Class of Lattice-Boltzmann Computations

The Lattice-Boltzmann method (LBM), a promising new particle-based simulation technique for complex and multiscale fluid flows, has seen tremendous adoption in recent years in computational fluid dynamics. Even with a state-of-the-art LBM solver such as Palabos, a user has to still manually write the program using library-supplied primitives. We propose an automated code generator for a class of LBM computations with the objective to achieve high performance on modern architectures. Few studies have looked at time tiling for LBM codes. We exploit a key similarity between stencils and LBM to enable polyhedral optimizations and in turn time tiling for LBM. We also characterize the performance of LBM with the Roofline performance model. Experimental results for standard LBM simulations like Lid Driven Cavity, Flow Past Cylinder, and Poiseuille Flow show that our scheme consistently outperforms Palabos-on average by up to 3x while running on 16 cores of an Intel Xeon (Sandybridge). We also obtain an improvement of 2.47x on the SPEC LBM benchmark.

Traveling waves in trimer granular lattice I: Bifurcation structure of traveling waves in the unit-cell model

Present paper is the first one in the series devoted to the dynamics of traveling waves emerging in the uncompressed, tri-atomic granular crystals. This work is primarily concerned with the dynamics of one-dimensional periodic granular trimer (tri-atomic) chains in the state of acoustic vacuum. Each unit cell consists of three spherical particles of different masses subject to periodic boundary conditions. Hertzian interaction law governs the mutual interaction of these particles. Under the assumption of zero pre-compression, this interaction is modeled as purely nonlinear, which means the absence of linear force component. The dynamics of such chains is governed by the two system parameters that scale the mass ratios between the particles of the unit cell. Such a system supports two different classes of periodic solutions namely the traveling and standing waves. The primary objective of the present study is the numerical analysis of the bifurcation structure of these solutions with emphasis on the dynamics of traveling waves. In fact, understanding of the bifurcation structure of the traveling wave solutions emerging in the unit-cell granular trimer is rather important and can shed light on the more complex nonlinear wave phenomena emerging in semi-infinite trimer chains. (c) 2016 Elsevier B.V. All rights reserved.

Molecular dynamics simulation of hydrogen enhancing dislocation emission

The interactive pair potential between Al and H is obtained based on the ab initio calculation and the Chen-Mobius 3D lattice inversion formula. By utilizing the pair potentials calculated, the effects of hydrogen on the dislocation emission from crack tip have been studied. The simulated result shows that hydrogen can reduce the cohesive strength for Al single crystal, and then the critical stress intensity factor for partial dislocation emission decreases from 0.11 MPa root m (C-H = 0) to 0.075 MPa root m (C-H=0.72%) and 0.06 MPa root m (C-H = 1.44%). This indicates thar hydrogen can enhance the dislocation emission. The simulation also shows that atoms of hydrogen can gather and turn into small bubbles, resulting in enhancement of the equilibrium vacancy concentration.

Lattice instability at a fast moving crack tip

A molecular dynamics method is used to analyze the dynamic propagation of an atomistic crack tip. The simulation shows that the crack propagates at a relatively constant global velocity which is well below the Rayleigh wave velocity. However the local propagation velocity oscillates violently, and it is limited by the longitudinal wave velocity. The crack velocity oscillation is caused by a repeated process of crack tip blunting and sharpening. When the crack tip opening displacement exceeds a certain critical value, a lattice instability takes place and results in dislocation emissions from the crack tip. Based on this concept, a criterion for dislocation emission from a moving crack tip is proposed. The simulation also identifies the emitted dislocation as a source for microcrack nucleation. A simple method is used to examine this nucleation process. (C) 1996 American Institute of Physics.

Molecular dynamics simulation of crack-tip processes in copper

The crack tip processes in copper under mode II loading have been simulated by a molecular dynamics method. The nucleation, emission, dislocation free zone (DFZ) and pile-up of the dislocations are analyzed by using a suitable atom lattice configuration and Finnis & Sinclair potential. The simulated results show that the dislocation emitted always exhibits a dissociated fashion. The stress intensity factor for dislocation nucleation, DFZ and dissociated width of partial dislocations are strongly dependent on the loading rate. The stress distributions are in agreement with the elasticity solution before the dislocation emission, but are not in agreement after the emission. The dislocation can move at subsonic wave speed (less than the shear wave speed) or at transonic speed (greater than the shear wave speed but less than the longitudinal wave speed), but at the longitudinal wave speed the atom lattice breaks down.

Long Term Dynamics in CO2 Allowance Prices and Carbon Capture Investments

In this paper we analyse the behaviour of the EU market for CO2 emission allowances; specifically, we focus on the contracts maturing in the Kyoto Protocol's second period of application (2008 to 2012). We calibrate the underlying parameters for the allowance price in the long run and we also calibrate those from the Spanish wholesale electricity market. This information is then used to assess the option to install a carbon capture and storage (CCS) unit in a coal-fired power plant. We use a two-dimensional binomial lattice where costs and profits are valued and the optimal investment time is determined. In other words, we study the trigger allowance prices above which it is optimal to install the capture unit immediately. We further analyse the impact of several variables on the critical prices, among them allowance price volatility and a hypothetical government subsidy. We conclude that, at current permit prices, from a financial point of view, immediate installation does not seem justified. This need not be the case, though, if carbon market parameters change dramatically and/or a specific policy to promote these units is adopted.

Splitting the fast and slow motions in molecular dynamics simulations based on the change of cold potential well bottom

Abstract. The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Mixing and internal dynamics of droplets impacting and coalescing on a solid surface.

The coalescence and mixing of a sessile and an impacting liquid droplet on a solid surface are studied experimentally and numerically in terms of lateral separation and droplet speed. Two droplet generators are used to produce differently colored droplets. Two high-speed imaging systems are used to investigate the impact and coalescence of the droplets in color from a side view with a simultaneous gray-scale view from below. Millimeter-sized droplets were used with dynamical conditions, based on the Reynolds and Weber numbers, relevant to microfluidics and commercial inkjet printing. Experimental measurements of advancing and receding static contact angles are used to calibrate a contact angle hysteresis model within a lattice Boltzmann framework, which is shown to capture the observed dynamics qualitatively and the final droplet configuration quantitatively. Our results show that no detectable mixing occurs during impact and coalescence of similar-sized droplets, but when the sessile droplet is sufficiently larger than the impacting droplet vortex ring generation can be observed. Finally we show how a gradient of wettability on the substrate can potentially enhance mixing.

Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor

The dissociation of methane hydrate in the presence of ethylene glycol (11.45 mol.L-1) at 277.0 K was studied using canonical ensemble (NVT) molecular dynamics simulations. Results show that hydrate dissociation starts from the surface layer of the solid hydrate and then gradually expands to the internal layer. Thus, the solid structure gradually shrinks until it disappears. A distortion of the hydrate lattice structure occurs first and then the hydrate evolves from a fractured frame to a fractional fragment. Finally, water molecules in the hydrate construction exist in the liquid state. The inner dissociating layer is, additionally, coated by a liquid film formed from outer dissociated water molecules outside. This film inhibits the mass transfer performance of the inner molecules during the hydrate dissociation process.

Dynamics of formation of defects in annealed InP

Dynamics of formation of defects in the annealed nominally undoped semi-insulating InP obtained by high pressure, high temperature annealing of high purity materials is proposed. Incorporated hydrogen passivates vacancy at indium site from annihilation forming fully hydrogenated indium vacancy which dissociates leaving large lattice relaxation behind, deep donors, mainly larger complexes involving phosphorus at indium site and isolated hydrogen defects are created in nominally undoped InP after annealing. Also created are acceptor levels such as vacancy at indium site. Carrier charge compensation mechanism in nominally undoped InP upon annealing at high temperature is given. Microscopic models of hydrogen related defects are given. Structural, electronic and vibrational properties of LVMs related to hydrogen as well as their temperature effect are discussed.

Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom

The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Lattice Boltzmann study of hydrodynamic effects in lamellar ordering process of two-dimensional quenched block copolymers

By incorporating self-consistent field theory with lattice Boltzmann method, a model for polymer melts is proposed. Compared with models based on Ginzburg-Landau free energy, our model does not employ phenomenological free energies to describe systems and can consider the chain topological details of polymers. We use this model to study the effects of hydrodynamic interactions on the dynamics of microphase separation for block copolymers. In the early stage of phase separation, an exponential growth predicted by Cahn-Hilliard treatment is found. Simulation results also show that the effect of hydrodynamic interactions can be neglected in the early stage.

The study of banded spherulite patterns by coupled logistic map lattice model

Banded spherulite patterns are simulated in two dimensions by means of a coupled logistic map lattice model. Both target pattern and spiral pattern which have been proved to be existent experimentally in banded spherulite are obtained by choosing suitable parameters in the model. The simulation results also indicate that the band spacing is decreased with the increase of parameter mu in the logistic map and increased with the increase of the coupling parameter epsilon, which is quite similar to the results in some experiments. Moreover, the relationship between the parameters and the corresponding patterns is obtained, and the target patterns and spiral patterns are distinguished for a given group of initial values, which may guide the study of banded spherulite.