Spray flow-network flow transition of binary Lennard-Jones particle system

We simulate gas-liquid flows caused by rapid depressurization using a molecular dynamics model. The model consists of two types of Lennard-Jones particles, which we call liquid particles and gas particles. These two types of particles are distinguished by their mass and strength of interaction: a liquid particle has heavier mass and stronger interaction than a gas particle. By simulations with various initial number densities of these particles, we found that there is a transition from a spray flow to a network flow with an increase of the number density of the liquid particles. At the transition point, the size of the liquid droplets follows a power-law distribution, while it follows an exponential distribution when the number density of the liquid particles is lower than the critical value. The comparison between the transition of the model and that of models of percolation is discussed. The change of the average droplet size with the initial number density of the gas particles is also presented.     

Survey on nucleate pool boiling of nanofluids: the effect of particle size relative to roughness

Pool boiling heat transfer using nanofluids (which are suspensions of nano-sized particles in a base fluid) has been a subject of many investigations and incoherent results have been reported in literature regarding the same. In the past, experiments were conducted in nucleate pool boiling with varying parameters such as particle size, concentration, surface roughness etc. and all sort of results ranging from heat transfer enhancement, deterioration and no effect were reported. This work tries to segregate a survey on pool boiling of nanofluids with respect to particle concentration. This is due to the fact that a major drift in heat transfer behavior is observed at higher and lower particle concentration. But upon deep perusal it has been found that deterioration in heat transfer coefficient are mainly observed at higher particle concentrations (4–16% by weight) and enhancements mainly at lower particle concentrations (0.32–1.25% by weight). Moreover, the relative size of the particle with respect to the surface roughness of the heating surface seems to play an important role in understanding the boiling behaviour. Also, recent works have reported that change in ‘surface wetting’ of the heating surface due to nanofluids and the formation of a porous layer modifiying nucleation site density can be of importance in predicting nucleate pool boiling characteristics of nanofluids. In the present paper, attempts are made to make systematic analysis of results in literature and try to bring out a common understanding of the results in literature.     

Lennard-Jones binary fluids: A comparative study between the molecular dynamics and Monte Carlo descriptions of their structural properties

Molecular dynamics and Monte Carlo techniques are employed for the study of binary Lennard-Jones fluids. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the dependency of the structural properties with respect to temperature and Lennard-Jones potential parameters.     

Chemical potentials and phase equilibria of Lennard-Jones chain fluids

Computer simulations (molecular dynamics) were performed for ensembles of flexible tangent Lennard-Jones chains consisting of n sites (n = 1, 2, 4, 8, and 16). From these simulations, the orthobaric liquid and vapour densities were calculated not only with the traditional method of simulating a liquid film in coexistence with vapour, but also using the rigorous thermodynamic condition of satisfying the chemical potential equality between the phases in equilibrium. The agreement with literature data, as far as such exist, is excellent.     

Molecular dynamics simulations of one-dimensional Lennard-Jones systems

One-dimensional Lennard-Jones systems are investigated by molecular dynamics simulations. The full Lennard-Jones potential is compared to the repulsive Lennard-Jones potential. It is found that the pair correlation function and the normalized velocity autocorrelation function agree at high densities and high temperature. However, the diffusion coefficient indicates that the attractive potential introduces additional correlations into particle dynamics which are not reflected in the statics. These results are in agreement with three-dimensional studies.     

共沸混合工质HFC23/FC116沸腾传热实验研究

实验测量了二元共沸混合工质HFC23/FC116的池核沸腾传热特性。实验测量的加热面为紫铜表面,热流密度范围为50kW/m~2～300kw/m~2。同时实验结果与复叠温区常用制冷剂HFC13和R503的传热性能进行了比较。最后通过对实验数据进行多元回归分析,得到了共沸混合工质传热系数计算关联式,此关联式的计算值与实验值的偏差在±10%以内。     

Thermodynamic properties of a hard-core Lennard-Jones fluid from computer simulation and the coupling parameter series expansion

ABSTRACT

The thermodynamic properties of a fluid with an interaction potential consisting in a hard-sphere core plus a Lennard-Jones tail have been obtained by Monte Carlo (MC) NVT simulation as a function of the density along several isotherms. In addition, the liquid–vapour coexistence has been determined by means of histogram-reweighting MC. These data have been used to analyse the performance of perturbation theory. To this end, the first three perturbation terms of the inverse temperature expansion of the Helmholtz free energy have been obtained by means of MC NVT simulations to test the convergence of the perturbation series and to compare with the predictions of the coupling parameter series expansion. Then, the predictions of the latter theory for the thermodynamic properties have been compared with the simulations, revealing the overall excellent performance of this perturbation theory for this model fluid, except in the vicinity of the critical point.     

二元混合工质HFC23/CFC13池核沸腾传热的实验研究

实验测量了二元混合工质HFC23/CFC13池核沸腾传热特性。加热面为紫铜表面,实验测量的压力范围为0.1~0.55 MPa,热流范围为10 kW/m2~300 kW/m2。实验数据同现有经验关联式的计算结果相比较,发现Fu jita andTsutsu i关联式和Thom e and Shak ir关联式对混合工质HFC23/CFC13的传热系数预测较准确,预测值与实验值之差≤±20%。     

液滴冲击液膜问题的光滑粒子动力学模拟

本文对传统的光滑粒子动力学方法进行了改进．改进的光滑粒子动力学方法对传统粒子方法中的核梯度进行了修正,采用了一种新型的耦合边界条件,添加了表面张力和人工应力的计算程序．应用改进的光滑粒子动力学方法对液滴冲击液膜问题进行了数值模拟．得到了不同时刻液滴内部的压力变化特征,精细地捕捉了不同时刻的自由面,从机理上分析了液滴产生飞溅的条件,探讨了韦伯数,表面张力对液滴冲击液膜问题的影响．计算结果表明,改进光滑粒子动力学方法能够有效地描述液滴冲击液膜的动力学特性和自由表面变化特征,能够得到稳定精度的结果．     

低温流体在多孔表面的池沸腾研究综述

低温流体尤其是液氮在航天、电子冷却、低温生物医疗与超导磁体与电缆等领域有着广泛的应用.文中对光滑与多孔表面上的流体核态沸腾换热与临界热流密度的研究进行了归纳;总结了低温流体池沸腾的研究现状;比较了低温流体与常见制冷剂以及水在物性上的主要差异;综合分析了加热表面材料、多孔层厚度、孔隙率、烧结颗粒直径、平均孔隙直径与压力等因素对核态沸腾过程的影响.在多孔表面核态沸腾过程中观察到的迟滞现象也是文中的研究内容.     

液氮流动沸腾换热研究综述

作为一种优良的低温冷却剂,液氮在航天、电子工业、超导磁体和超导电缆冷却及低温生物医疗等领域应用广泛。在这些应用中,准确预测液氮的流动沸腾换热特性对于系统设计和安全运行十分重要。该文主要介绍了液氮流动沸腾换热的特点,对已有的实验和数值模拟结果进行了归纳;并比较了四个液氮流动沸腾换热计算关联式的预测情况,以及关联式中干度、质量流量、热流密度和压力对换热系数的影响;指出了有待进一步研究的课题。     

A fractal study for nucleate pool boiling heat transfer of nanofluids

In this paper, a fractal model for nucleate pool boiling heat transfer of nanofluids is developed based on the fractal distribution of nanoparticles and nucleation sites on boiling surfaces. The model shows the dependences of the heat flux on nanoparticle size and the nanoparticle volume fraction of the suspension, the fractal dimension of the nanoparticle and nucleation site, temperature of nanofluids and properties of fluids. The fractal model predictions show that the natural convection stage continues r...     

Liquid-crystal phase equilibria of Lennard-Jones chains

Liquid-crystal phase equilibria of Lennard-Jones chain fluids and the solubility of a Lennard-Jones gas in the coexisting phases are calculated from Monte Carlo simulations. Direct phase equilibria calculations are performed using an expanded formulation of the Gibbs ensemble. Monomer densities, order parameters, and equilibrium pressures are reported for the coexisting isotropic and nematic phases of: (1) linear Lennard-Jones chains, (2) a partially-flexible Lennard-Jones chain, and (3) a binary mixture of linear Lennard-Jones chains. The effect of chain length is determined by calculating the isotropic-nematic coexistence of linear Lennard-Jones chain fluids made of 8, 10, and 12 segments (8-, 10-, 12-mer). The effect of molecular flexibility on the isotropic-nematic equilibrium is studied for a Lennard-Jones 10-mer chain fluid with one freely-jointed segment at the end of the chain. An isotropic-nematic phase split and fractionation are reported for a binary mixture of linear 7-mer and 12-mer chains. Simulation results are compared with theoretical results as obtained from a recently developed analytical equation of state based on perturbation theory. Excellent agreement between theory and simulations is observed. The solubility of a monomer Lennard-Jones gas in the coexisting isotropic and nematic phases is estimated using the Widom test-particle insertion method. A linear relationship between solubility difference and density difference at isotropic-nematic coexistence is observed. It is shown that gas solubility is independent of the nematic ordering of the fluid, at constant temperature and density conditions.     

Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennardben Jones fluids by non-equilibrium molecular dynamic simulation

We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard-Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ^* = ρσ³ = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T^* = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N^-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of α < 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations from the literature.     

Molecular dynamics simulation of pervaporation in zeolite membranes

The pervaporation separation of liquid mixtures of water/ethanol and water/methanol using three zeolite (Silicalite, NaA and Chabazite) membranes has been examined using the method of molecular dynamics. The main goal of this study was to identify intermolecular interactions between water, methanol, ethanol and the membrane surface that play a critical role in the separations. This would then allow better membranes to be designed more efficiently and systematically than the trial-and-error procedures often being used. Our simulations correctly exhibited all the qualitative experimental observations for these systems, including the hydrophobic or hydrophilic behaviour of zeolite membranes. The simulations showed that, for Silicalite zeolite, the separation is strongly influenced by the selective adsorption of ethanol. The separation factor, as a consequence, increases almost exponentially as the ethanol composition decreases. For ethanol dehydration in NaA and Chabazite, pore size was found to play a very important role in the separation; very high separation factors were therefore possible. Simulations were also used to investigate the effect of pore structure, feed compositions and operating conditions on the pervaporation efficiency. Finally, our simulations also demonstrated that molecular simulations could serve as a useful screening tool to determine the suitability of a membrane for potential pervaporation separation applications. Simulations can cost only a small fraction of an experiment, and can therefore be used to design experiments most likely to be successful.     

GPU-accelerated molecular dynamics simulation for study of liquid crystalline flows

We have developed a GPU-based molecular dynamics simulation for the study of flows of fluids with anisotropic molecules such as liquid crystals. An application of the simulation to the study of macroscopic flow (backflow) generation by molecular reorientation in a nematic liquid crystal under the application of an electric field is presented. The computations of intermolecular force and torque are parallelized on the GPU using the cell-list method, and an efficient algorithm to update the cell lists was proposed. Some important issues in the implementation of computations that involve a large number of arithmetic operations and data on the GPU that has limited high-speed memory resources are addressed extensively. Despite the relatively low GPU occupancy in the calculation of intermolecular force and torque, the computation on a recent GPU is about 50 times faster than that on a single core of a recent CPU, thus simulations involving a large number of molecules using a personal computer are possible. The GPU-based simulation should allow an extensive investigation of the molecular-level mechanisms underlying various macroscopic flow phenomena in fluids with anisotropic molecules.     

On some aspects of the dynamics of a monoatomic Lennard-Jones liquid

Summary On the basis of the results obtained by methods of molecular dynamics by Rahman on liquid Ar, it is empirically shown that the harmonic spectrum of the atomic motion can be interpreted as a sum of two contributions. A ?preliminary? frequency spectrum, obtained by considering every possible (practically harmonic) motion of an atom in the field of its nearest neighbours, duly transformed to take account of the very short duration of the single monochromatic oscillations, constitutes one of the contributions interpretable as a superposition of disordered ?local oscillations?. The other contribution, interpretable as a superposition of travelling waves, is given by a sum of two bands having some analogy with Rayleigh-Debye bands, but having the customary cut replaced by a factor of the form exp [−(ω/ω₀)²] whose physical meaning is that only oscillations having an amplitude larger than a minimal value appear as travelling waves. These bands come into evidence when the spectrum of the local oscillations is subtracted from the harmonic spectrum. The lower frequency band is quite small (area about 2% of the total area of the spectrum) and suggests the existence of transverse waves (in the field of 10¹² Hz.)

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Riassunto Sulla base dei risultati ottenuti con metodi di dinamica molecolare applicati da Rahman al caso dell’argon liquido, si mostra empiricamente che lo spettro armonico dei moti atomici in questo liquido si può interpretare come somma di due contributi. Uno spettro di frequenza ?preliminare? ottenuto considerando tutti i possibili moti di un atomo nel campo dei suoi vicini piú prossimi, debitamente transformato per tener conto della brevissima durata delle singole oscillazioni, costituisce uno dei contributi, interpretabile come sovrapposizione disordinata di ?oscillazioni locali?. L’altro contributo, interpretabile come sovrapposizione di onde viaggianti, risulta formato da due bande aventi una certa analogia con le bande di Rayleigh-Debye nelle quali però l’abituale taglio discontinuon è sostituito da un fattore exp [−(ω/ω₀)²] il cui significato fisico è che soltanto oscillazioni con un’ampiezza superiore ad un minimo (legato al valore di ω₀) appaiono come onde viaggianti. Queste bande di onde viaggianti si evidenziano quando lo spettro delle oscillazioni locali è sottratto dallo spettro atomico. La banda di frequenza minore è molto piccola (area di circa il 2% dell’area totale dello spettro) e suggerisce l’esistenza di onde trasversali (nel campo di 10¹² Hz).

     

Langevin dynamics simulations of phase separation in a one-component system

Langevin dynamics computer simulations have been performed for a two-dimensional Lennard-Jones fluid quenched into the coexistence region of its liquid-vapor phase diagram. For late stages of the phase-separation process, the average radius of the liquid clusters is found to grow proportional to (time)^1/4. This growth law is analyzed theoretically and compared to recent molecular dynamics and Monte Carlo results. Details of the different simulation methods are critically discussed.     

The -relaxation dynamics of a simple liquid

We present a detailed analysis of the -relaxation dynamics of a simple glass former, a binary Lennard-Jones system with a stochastic dynamics. By testing the various predictions of mode-coupling theory, including the recently proposed corrections to the asymptotic scaling laws, we come to the conclusion that in this time regime the dynamics is described very well by this theory. Received 5 February 1999 and Received in final form 7 June 1999