Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers

The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant-pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Simple lattice Boltzmann model for traffic flows

A lattice Boltzmann model with 5-bit lattice for traffic flows is proposed. Using the Chapman-Enskog expansion and multi-scale technique, we obtain the higher-order moments of equilibrium distribution function. A simple traffic light problem is simulated by using the present lattice Boltzmann model, and the result agrees well with analytical solution.

Burst Detection in Turbulent Channel Flows Based on Large Eddy Simulation Databases

Reliable turbulent channel flow databases at several Reynolds numbers have been established by large eddy simulation (LES), with two of them validated by comparing with typical direct numerical simulation (DNS) results. Furthermore, the statistics, such as velocity profile, turbulent intensities and shear stress, were obtained as well as the temporal and spatial structure of turbulent bursts. Based on the LES databases available, the conditional sampling methods are used to detect the structures of burst events. A method to deterimine the grouping parameter from the probability distribution function (pdf) curve of the time separation between ejection events is proposed to avoid the errors in detected results. And thus, the dependence of average burst period on thresholds is considerably weakened. Meanwhile, the average burst-to-bed area ratios are detected. It is found that the Reynolds number exhibits little effect on the burst period and burst-to-bed area ratio.

Two-dimensional simulation of an electron cyclotron resonance plasma source with self-consistent power deposition

Using a refined two-dimensional hybrid-model with self-consistent microwave absorption, we have investigated the change of plasma parameters such as plasma density and ionization rate with the operating conditions. The dependence of the ion current density and ion energy and angle distribution function at the substrate surface vs. the radial position, pressure and microwave power were discussed. Results of our simulation can be compared qualitatively with many experimental measurements.

Direct numerical test of the B-G-K model equation by the DSMC method

In the present paper the rarefied gas how caused by the sudden change of the wall temperature and the Rayleigh problem are simulated by the DSMC method which has been validated by experiments both in global flour field and velocity distribution function level. The comparison of the simulated results with the accurate numerical solutions of the B-G-K model equation shows that near equilibrium the BG-K equation with corrected collision frequency can give accurate result but as farther away from equilibrium the B-G-K equation is not accurate. This is for the first time that the error caused by the B-G-K model equation has been revealed.

A lattice Boltzmann method for KDV equation

We prepose a 5-bit lattice Boltzmann model for KdV equation. Using Chapman-Enskog expansion and multiscale technique, we obtained high order moments of equilibrium distribution function, and the 3rd dispersion coefficient and 4th order viscosity. The parameters of this scheme can be determined by analysing the energy dissipation.

Vaporization of heated materials into discharge plasmas

The vaporization of condensed materials in contact with high-current discharge plasmas is considered. A kinetic numerical method named direct simulation Monte Carlo (DSMC) and analytical kinetic approaches based on the bimodal distribution function approximation are employed. The solution of the kinetic layer problem depends upon the velocity at the outer boundary of the kinetic layer which varies from very small, corresponding to the high-density plasma near the evaporated surface, up to the sound speed, corresponding to evaporation into vacuum. The heavy particles density and temperature at the kinetic and hydrodynamic layer interface were obtained by the analytical method while DSMC calculation makes it possible to obtain the evolution of the particle distribution function within the kinetic layer and the layer thickness.

Saltation in wind blown sand

The Boltzmann equation of the sand particle velocity distribution function in wind-blown sand two-phase flow is established based on the motion equation of single particle in air. And then, the generalized balance law of particle property in single phase granular flow is extended to gas-particle two-phase flow. The velocity distribution function of particle phase is expanded into an infinite series by means of Grad's method and the Gauss distribution is used to replace Maxwell distribution. In the case of truncation at the third-order terms, a closed third-order moment dynamical equation system is constructed. The theory is further simplified according to the measurement results obtained by stroboscopic photography in wind tunnel tests.

铜-铝扩散焊及拉伸的分子动力学模拟

采用分子动力学方法模拟了铜-铝扩散焊过程,分析了理想平面铜-铝试件(001)晶面间扩散焊的过渡层厚度,并利用径向分布、键对分析方法分析了在不同的降温速率下过渡层的结构变化.降温速率大时,过渡层保持原有无序结构,降温速率小时,过渡层从无序结构向面心立方结构转变.还对扩散焊后的铜-铝试件进行了拉伸模拟,并与尺寸大小相近的单晶铜和单晶铝的拉伸模拟结果进行比较.结果发现焊接后的强度比单晶铝和单晶铜的强度都要小,最大应变值也小.

Turbulence in laminar premixed V-flames

Strong velocity fluctuations had been found in the laminar premixed V-flames. These velocity fluctuations are closely related to the chemical reaction. But the effects of the upstream combustible mixture velocity on the velocity fluctuations inside the flame are quite weak. The probability distribution function (PDF) of the velocity in the centre region of the flame appears "flat top" shaped. By analyzing the experiment results the flame-flow interactions are found to affect the flame not only at large scale in the flow field but also at small scale inside the flame. These effects will give rise to flame generated small scale turbulences.

A generalized self-consistent method accounting for fiber section shape

A three-phase confocal elliptical cylinder model is proposed for fiber-reinforced composites, in terms of which a generalized self-consistent method is developed for fiber-reinforced composites accounting for variations in fiber section shapes and randomness in fiber section orientation. The reasonableness of the fiber distribution function in the present model is shown. The dilute, self-consistent, differential and Mori-Tanaka methods are also extended to consider randomness in fiber section orientation in a statistical sense. A full comparison is made between various micromechanics methods and with the Hashin and Shtrikman's bounds. The present method provides convergent and reasonable results for a full range of variations in fiber section shapes (from circular fibers to ribbons), for a complete spectrum of the fiber volume fraction (from 0 to 1, and the latter limit shows the correct asymptotic behavior in the fully packed case) and for extreme types of the inclusion phases (from voids to rigid inclusions). A very different dependence of the five effective moduli on fiber section shapes is theoretically predicted, and it provides a reasonable explanation on the poor correlation between previous theory and experiment in the case of longitudinal shear modulus.

A Lagrangian lattice Boltzmann method for Euler equations

A Lagrangian lattice Boltzmann method for solving Euler equations is proposed. The key step in formulating this method is the introduction of the displacement distribution function. The equilibrium distribution function consists of macroscopic Lagrangian variables at time steps n and n + 1. It is different from the standard lattice Boltzmann method. In this method the element, instead of each particle, is required to satisfy the basic law. The element is considered as one large particle, which results in simpler version than the corresponding Eulerian one, because the advection term disappears here. Our numerical examples successfully reproduce the classical results.

Recovery of the solitons using a lattice Boltzmann model

We formulate a lattice Boltzmann model which simulates Korteweg-de Vries equation by using a method of higher moments of lattice Boltzmann equation. Using a series of lattice Boltzmann equations in different time scales and the conservation law in time scale to, we obtain equilibrium distribution function. The numerical examples show that the method can be used to simulate soliton.

Computer generated hologram with geometric occlusion using GPU-accelerated depth buffer rasterization for three-dimensional display

We present a method of rapidly producing computer-generated holograms that exhibit geometric occlusion in the reconstructed image. Conceptually, a bundle of rays is shot from every hologram sample into the object volume.We use z buffering to find the nearest intersecting object point for every ray and add its complex field contribution to the corresponding hologram sample. Each hologram sample belongs to an independent operation, allowing us to exploit the parallel computing capability of modern programmable graphics processing units (GPUs). Unlike algorithms that use points or planar segments as the basis for constructing the hologram, our algorithm's complexity is dependent on fixed system parameters, such as the number of ray-casting operations, and can therefore handle complicated models more efficiently. The finite number of hologram pixels is, in effect, a windowing function, and from analyzing the Wigner distribution function of windowed free-space transfer function we find an upper limit on the cone angle of the ray bundle. Experimentally, we found that an angular sampling distance of 0:01' for a 2:66' cone angle produces acceptable reconstruction quality. © 2009 Optical Society of America.

Pressure and thermal effects on elastic properties of single crystal alpha-Al2O3 from Monte-Carlo simulation

A rectangular structural unit cell of a-Al2O3 is generated from its hexagonal one. For the rectangular structural crystal with a simple interatomic potential [Matsui, Mineral Mag. 58A, 571 (1994)], the relations of lattice constants to homogeneous pressure and temperature are calculated by using Monte-Carlo method at temperature 298K and 0 GPa, respectively. Both numerical results agree with experimental ones fairly well. By comparing pair distribution function, the crystal structure of a-Al2O3 has no phase transition in the range of systematic parameters. Based on the potential model, pressure dependence of isothermal bulk moduli is predicted. Under variation of general strains, which include of external and internal strains, elastic constants of a-Al2O3 in the different homogeneous load are determined. Along with increase of pressure, axial elastic constants increase appreciably, but nonaxial elastic constants are slowly changed.