Brownian dynamics simulations with spin Brownian motion on the negative magneto-rheological effect of a rod-like hematite particle suspension

We have investigated the behaviour of a suspension of magnetic rod-like hematite particles in a simple shear flow with the addition of an applied magnetic field. A significant feature of the present hematite particle suspension is the fact that the magnetic moment of the hematite particle lies normal to the particle-axis direction. From simulations, we have attempted to clarify the dependence of the negative magneto-rheological effect on the particle aggregation and orientational distribution of particles. The present Brownian dynamics method has a significant advantage in that it takes into account the spin rotational Brownian motion about the particle axis in addition to the ordinary translational and rotational Brownian motion. The net viscosity is decomposed into three components and discussed at a deeper level and in detail: these three viscosity components arise from (1) the torque due to the magnetic particle–field interaction, (2) the torque and (3) the force due to the interaction between particles. It is found that a slight change in the orientational distribution has a significant influence on the negative magneto-rheological effect. In a relatively dense suspension, the viscosity components arising from an applied magnetic field and the interaction between particles come to change rapidly for a certain strength of the magnetic particle–particle interaction, which is due to the onset of the formation of raft-like clusters.     

On aggregate structures in a rod-like haematite particle suspension by means of Brownian dynamics simulations

We have investigated aggregation phenomena in a suspension composed of rod-like haematite particles by means of Brownian dynamics simulations. The magnetic moment of the haematite particles lies normal to the particle axis direction and therefore the present Brownian dynamics method takes into account the spin rotational Brownian motion about the particle axis. We have investigated the influence of the magnetic particle–field and particle–particle interactions, the shear rate and the volumetric fraction of particles on the particle aggregation phenomena. Snapshots of aggregate structures are used for a qualitative discussion and the cluster size distribution, radial distribution function and the orientational correlation functions of the direction of particle axis and magnetic moment are the focus for a quantitative discussion. The significant formation of raft-like clusters is found to occur at a magnetic particle–particle interaction strength much larger than that required for a magnetic spherical particle suspension. This is because the rotational Brownian motion has a significant influence on the formation of clusters in a suspension of rod-like particles with a large aspect ratio. An applied magnetic field enhances the formation of raft-like clusters. A shear flow does not have a significant influence on the internal structure of the clusters, but influences the cluster size distribution of the raft-like clusters.     

Influence of the spin Brownian motion on the negative magneto-rheological effect in a rod-like haematite particle suspension

We have shown the basic equation of the orientational distribution function of prolate spheroidal haematite particles with rotational Brownian motion in a simple shear flow under an applied magnetic field. The equation has been solved numerically in order to investigate the influence of the spin Brownian motion on the orientational distribution, the negative magneto-rheological effect and the characteristics of magnetisation. With respect to the orientational distribution, the present results are in good agreement with those of the theory without that motion, which shows that the spin Brownian motion does not significantly influence the orientational distribution. In contrast, the influence of the spin Brownian motion appears more significantly in the negative viscosity: the negative viscosity effect decreases in comparison with that of the previous theory without the spin Brownian motion. Moreover, a more significant negative magneto-rheological effect is obtained for a larger particle aspect ratio. Since the magnetisation has a strong relationship with the orientation of the magnetic moment, the effect of the spin Brownian motion appears more significantly in this characteristic.     

On the orientational characteristics and transport coefficients of an oblate spheroidal hematite particle in a simple shear flow

We have developed the basic equation of the orientational distribution function of oblate spheroidal hematite particles with rotational Brownian motion in a simple shear flow under an applied magnetic field. An oblate spheroidal hematite particle has an important characteristic in that it is magnetized in a direction normal to the particle axis. Since a dilute dispersion is addressed in the present study, we have taken into account only the friction force (torque) whilst neglecting the hydrodynamic interactions among the particles. This basic equation has been solved numerically in order that we may investigate the dependence of the orientational distribution on the magnetic field strength, shear rate and rotational Brownian motion and the relationship between the orientational distribution and the transport coefficients such as viscosity and diffusion coefficient. We found that if the effect of the magnetic field is more dominant, the particle inclines in such a way that the oblate surface aligns in the magnetic field direction. If the Peclet number increases and the effect of the shear flow becomes more dominant, the particle inclines such that the oblate surface tilts in the shear flow direction. The viscosity due to the magnetic torque is shown to increase as the magnetic field increases, since the magnetic torque due to the applied magnetic field becomes the more dominant effect. Moreover, the viscosity increase is shown to be more significant for a larger aspect ratio or for a more oblate hematite particle. We have applied the analysis to the problem of particle sedimentation under gravity in the presence of a magnetic field applied in the sedimentation direction. The particles are found to sediment with the oblate surface aligning more significantly in the sedimentation direction as the applied magnetic field strength increases.     

Negative viscosity due to magnetic properties of a non-dilute suspension composed of ferromagnetic rod-like particles with magnetic moment normal to the particle axis

The negative viscosity of a colloidal dispersion composed of ferromagnetic rod-like particles, which have a magnetic moment normal to the particle axis, have been investigated. A simple shear flow problem has been treated to clarify the particle orientational distribution and rheological properties of such a semi-dense dispersion, under circumstances of an external magnetic field applied in the direction normal to the shear plane of a simple shear flow. The results obtained here are summarized as follows. For the cases of a very strong magnetic field and magnetic interactions between particles, the magnetic moment of the rod-like particles is significantly restricted in the magnetic field direction, so that the particle approximately aligns in the shear flow direction. Also, the particle can easily rotate around the axis of the cluster almost freely even in a simple shear flow. Characteristic orientational properties of the particle cause negative viscosity, as in the previous study for a dilute dispersion. However, magnetic particle-particle interactions have a function to make such negative viscosity decrease.     

3D Monte Carlo simulations on the aggregate structures of a suspension composed of cubic hematite particles

In the previous study, from the viewpoint of surface modification technology, we considered a quasi-2D suspension in thermodynamic equilibrium in order to investigate the characteristics of magnetic cubic particles on a material surface. The present study has been expanded to include 3D Monte Carlo simulations of a suspension of magnetic cubic particles in order to discuss a regime change in the structures of cubic particle aggregates. We attempt to elucidate the dependence of a regime change in the aggregate structures on a variety of factors. The main results obtained here are summarised as follows. If the magnetic interaction strength is sufficiently large, closely packed clusters are formed by repeat and expansion of a cluster unit composed of eight particles, which may be the most preferred configuration as it gives rise to a minimum energy. A regime change in the internal structure of aggregates appears in a narrow range with increasing magnetic interaction strength. As the applied magnetic field strength is increased, closely packed clusters collapse and are transformed into wall-like clusters that are formed along the magnetic field direction. An increase in the volumetric fraction of particles induces a regime change from thick chain-like clusters to the formation of wall-like clusters.     

Quasi-2D Monte Carlo simulations of a colloidal dispersion composed of magnetic plate-like particles with magnetic moment normal to the particle axis

We have investigated aggregation phenomena of a colloidal dispersion composed of magnetic plate-like particles by means of Monte Carlo simulations. Such plate-like particles have been modelled as disk-like particles with magnetic moment normal to the particle axis at the particle centre, with the section shape of a spherocylinder. The main objective of the present study is to clarify the influences of the magnetic field strength and magnetic interactions between particles on particle aggregation phenomena. We have concentrated our attention on a quasi-2D system from an application point of view such as the development of surface quality changing technology using such magnetic plate-like particles. A magnetic field is applied along the direction perpendicular to the plane of the monolayer. Internal structures of particle aggregates are discussed quantitatively in terms of radial distribution and orientational pair correlation functions. For the case of strong magnetic interactions between particles, particles form long column-like clusters with their magnetic moments alternating in direction between the neighbouring particles. These tendencies appear under circumstances of a weak applied magnetic field. However, as the magnetic field strength increases, particles incline towards the magnetic field direction, so that particles do not form such clusters.     

Negative magneto-rheological effect of a dispersion composed of spindle-like hematite particles

We have experimentally investigated the negative magneto-rheological effect that is theoretically predicted to appear in a dispersion composed of spindle-like hematite (α-Fe₂O₃) particles. The spindle-like hematite particles were synthesized by aging a solution of FeCl₃ and KH₂PO₄ for 72?h at 373?K. The particle size distribution was determined by digital image analysis from electronic microscope observation of the particles. In the present study we considered a glycerol–water-based dispersion in order to clarify the influence of the shear rate and the magnetic field strength on the negative magneto-rheological effect. Measurement of the viscosity was carried out using a rotational-type rheometer in an external magnetic field generated by Helmholtz coils. The main results obtained can be summarized as follows. The viscosity of a hematite/glycerol–water dispersion relative to that with no applied magnetic field decreases with increasing magnetic field strength: that is, we observed the negative viscosity effect that has previously been predicted from theoretical considerations. Moreover, the negative magneto-rheological effect is observed to decrease with increasing shear rate, which also agrees qualitatively with the theoretical prediction.     

Coupling effect of Brownian motion and laminar shear flow on colloid coagulation:a Brownian dynamics simulation study

Simultaneous orthokinetic and perikinetic coagulations(SOPCs) are studied for small and large Peclet numbers(P e) using Brownian dynamics simulation.The results demonstrate that the contributions of the Brownian motion and the shear flow to the overall coagulation rate are basically not additive.At the early stages of coagulation with small Peclet numbers,the ratio of overall coagulation rate to the rate of pure perikinetic coagulation is proportional to P 1/2 e,while with high Peclet numbers,the ratio of overall coagulation rate to the rate of pure orthokinetic coagulation is proportional to P 1/2 e.Moreover,our results show that the aggregation rate generally changes with time for the SOPC,which is different from that for pure perikinetic and pure orthokinetic coagulations.By comparing the SOPC with pure perikinetic and pure orthokinetic coagulations,we show that the redistribution of particles due to Brownian motion can play a very important role in the SOPC.In addition,the effects of redistribution in the directions perpendicular and parallel to the shear flow direction are different.This perspective explains the behavior of coagulation due to the joint effects of the Brownian motion(perikinetic) and the fluid motion(orthokinetic).     

Monte Carlo simulations of magnetic particle suspensions with a simple assessment method for the particle overlap between magnetic spheroids

We have developed a simple assessment method for the overlap between spheroidal particles, which neither requires the complex manipulation of vectors and matrices that is indispensable in the ordinary methods, nor is based on a model potential. Moreover, we have developed an evaluation method for the interaction energy arising from the overlap of the steric layer coating spheroidal particles. This is based on a sphere-connected particle model, but some modifications are introduced in order to express an appropriate repulsive interaction energy at the deepest overlapping position. We have investigated the phase change in a magnetic spheroidal particle suspension for a two-dimensional system by means of Monte Carlo simulations. In the case of no external magnetic field, if the magnetic particle-particle interaction is sufficiently strong to favour cluster formation, long raft-like clusters tend to be formed in a dilute situation. With decreasing values of area fraction, a chain-like structure in a dense situation transforms into a raft-like structure within a narrow range of the particle area fraction. Similarly, the raft-like clusters are preferred in a weak applied magnetic field, but an increase in the field strength induces a phase change from a raft-like into a chain-like structure.

Highlights of the present paper:

1. A simple assessment method has been proposed for the overlap between two spheroidal particles.

2. The particle overlap assessment is free from a complex mathematical manipulation regarding vectors and matrices.

3. A modified sphere-connected model has been proposed in order to more accurately evaluate a repulsive interaction due to the overlap of the steric layers coating spheroidal particles.

4. 2D Monte Carlo simulations have been performed to elucidate the phenomenon of a phase change by magnetic spheroidal particles on a material plane surface.

5. A phase change between a raft-like and a chain-like aggregate structure is able to be controlled by the area fraction of particles and an external magnetic field.

     

Evaluation of the translational and rotational diffusion coefficients of a cubic particle (for the application to Brownian dynamics simulations)

By estimating the force and torque acting on the cube for the two cases of a uniform flow field and a rotational flow field, we have discussed whether or not there is a coupling between the translational and the rotational motion. From the characteristics of the friction coefficients, we may understand that there is no coupling between the translation motion and the rotational motion in the situation of the Reynolds number being sufficiently smaller than unity. In contrast, in the case of a non-slow flow field with the Reynolds number larger than unity, the coupling characteristics of the motion of a cube is certainly recognised and therefore the interaction with the ambient fluid is characterised by a variety of friction coefficients including friction coefficients that relate the forces acting on the cube to the angular velocities of the rotational motion. Hence, the employment of these translational and rotational diffusion coefficients for a cube enables the implementation of Brownian dynamics simulations for a suspension composed of cubic particles in order to analyse the dynamic characteristics of a cubic particle suspension.

Highlights

1. We have considered a flow problem around a cube in order to numerically clarify the characteristics of the translational and rotational friction or diffusion coefficients.

2. In a slow flow field the motion of the cube need only to be characterised by two friction coefficients, i.e. the translational and rotational friction coefficients.

3. In the case of a non-slow flow field, the coupling characteristics between the translational motion and the rotational motion are recognised.

4. Employment of these diffusion coefficients enables the implementation of Brownian dynamics simulations for a suspension composed of cubic particles.

     

Brownian dynamics simulations of a cubic haematite particle suspension with a more effective treatment of steric layer interactions

We have proposed a new repulsive layer model for describing the interaction between steric layers of coated cubic particles. This approach is an effective technique applicable to particle-based simulations such as a Brownian dynamics simulation of a suspension composed of cubic particles. 3D Brownian dynamics simulations employing this repulsive interaction model have been performed in order to investigate the equilibrium aggregate structures of a suspension composed of cubic haematite particles. It has been verified that Brownian dynamics employing the present steric interaction model are in good agreement with Monte Carlo results with respect to particle aggregate structures and particle orientational characteristics. From the viewpoint of developing a surface modification technology, we have also investigated a regime change in the aggregate structure of cubic particle in a quasi-2D system by means of Brownian dynamics simulations. If the magnetic particle–particle interaction strength is relatively strong, in zero applied magnetic field the particles aggregate in an offset face-to-face configuration. As the magnetic field strength is increased, the offset face-to-face structure is transformed into a more direct face-to-face contact configuration that extends throughout the whole simulation region.     

Lattice Boltzmann simulation of the two-dimensional flow of a magnetic suspension between two parallel walls under a non-uniform magnetic field

We have developed a lattice Boltzmann method based on fluctuation hydrodynamics that is applicable to the flow problem of a particle suspension. In this method, we have introduced the viscosity-modifying method, rather than the velocity-scaling method, in which a modified viscosity is used for generating random forces in lattice Boltzmann simulations. The viscosity-modifying method is found to be applicable to the simulation of a magnetic particle suspension. We have applied this method to the two-dimensional Poiseuille flow of a magnetic suspension between two parallel walls in order to investigate the behavior of magnetic particles in a non-uniform applied magnetic field. From the results of the snapshots, the pair correlation function between the magnetic pole and the magnetic particles and the averaged local particle velocity and magnetization distributions, it was observed that the behavior of the magnetic particles changes significantly depending upon which factor dominates the phenomenon in the balance between the magnetic particle–particle interaction, the non-uniform applied magnetic field and the translational and rotational Brownian motion.     

Simulation on the Effect of Brownian Motion on Nanoparticle Trajectories in a Pulsed Microplasma Cluster Source

We describe a simulation of the nanoparticle trajectories in a pulsed cluster beam source. Clusters, formed by condensation of atomic vapor in a helium bath, and considered here as rigid spheres having a diameter of 1.5nm, were tracked during their travel inside the source cavity, an aerodynamic lens, and a cylindrical nozzle. Steady state supersonic laminar flow of helium is considered in an axi-symmetric geometry aiming to simulate, within some limitations, the conditions under which cluster formation takes place in a pulsed microplasma cluster source. In spite of the unsteady nature of the pulsed source, the time scale characterizing particle motion in the flow field is significantly smaller than the characteristic time constant for the evolution of gas pressure in the source. For this reason, a steady simulation can shed some light on the understanding of processes governing nanoparticle motion in a pulsed vaporization source. The extent to which the Brownian diffusion can affect the particle extraction from the source is investigated. Simulations have shown that the Brownian motion perturbs the clusters from the trajectories dictated by the carrier gas and increases the rate of cluster deposition on the source internal walls. However, it does not hinder the aerodynamic focalization produced by the lens even in nano-size cluster regime. This result is qualitatively confirmed by experiment.     

Quasi-2D Monte Carlo simulations of the regime change in the aggregates of magnetic cubic particles on a material surface

We have investigated the aggregate structure of a suspension composed of magnetic particles with a cubic geometry by means of Monte Carlo simulations. From the viewpoint of application to the technology of surface modification, we have considered a quasi-two-dimensional suspension in thermodynamic equilibrium. As the magnetic interaction strength is increased, the effects of the thermal energy are reduced and the particles tend to aggregate together. These aggregates of cubic particles are not chain-like, but are designated as closely packed clusters. An applied magnetic field tends to enhance the formation of clusters along the field direction but does not significantly regularise the internal structure of the cluster. This is mainly due to the preference of a face-to-face contact configuration for the alignment of particles with cubic geometry. The regime of the internal structure of aggregates has a significant effect on the characteristics of the alignment of the magnetic moments with regard to the external magnetic field direction. Our simulations indicate that larger closely packed clusters are formed with increasing volumetric fraction, whereas the internal structure of the closely packed clusters is not found to be significantly influenced by the change in the volumetric fraction.     

模拟囊泡形变动力学的新方法离散空间变分法

提出了全新的离散空间变分法研究二维囊泡形变动力学过程，克服了原先解析或数值解囊泡形状方程遇到的困难，结果表明动力学终态与已有理论方法的计算结果完全一致；说明这一方法正确而且解法稳定有效，这一方法可进一步推广至研究三维无对称性的囊泡形状以及膜与膜之间有长程相互作用的情形，这为囊泡形状的研究提供了新的理论手段. 关键词： 离散空间变分法 囊泡 动力学 Helfrich方程     

细菌觅食优化算法在光散射法颗粒粒度反演中的应用

针对函数约束算法中传统的智能算法反演时存在鲁棒性差和易陷入局部最优的缺点,提出了将正则化理论与细菌觅食优化算法相结合应用在颗粒粒度的测量中。引入Tikhonov平滑泛函来构建算法的目标函数,采用L曲线法确定正则化参数;再利用细菌觅食优化算法通过趋向、聚群、复制和迁徙等四种智能行为,迭代计算来搜寻函数的最优解。实验仿真结果表明:利用细菌觅食优化算法实现了在不同程度的随机噪声下的服从J-SB分布的单峰分布的均匀球形颗粒粒度分布反演,其反演结果更稳定,反演精度高,对于实现稳定、快速、准确的颗粒粒度在线测量具有重要的意义。     

Simulation of positronium plasma by the molecular dynamics method

In this paper, the relaxation properties of a fully ionized, hot, ideal plasma have been studied using the molecular dynamics method. As an example, the classical problem of equalization of the electron and ion temperatures for various mass ratios is considered, the relaxation times for temperatures is determined, and the influence of the number of particles and the type of boundary conditions on the simulation results is studied. The simulation results are compared with the available theoretical results.     

Kinetic modeling of a high power fast-axial-flow CO2 laser with computational fluid dynamics method

A new computational fluid dynamics (CFD) method for the simulation of fast-axial-flow CO2 laser is developed.The model which is solved by CFD software uses a set of dynamic differential equations to describe the dynamic process in one discharge tube.The velocity,temperature,pressure and turbulence energy distributions in discharge passage are presented.There is a good agreement between the theoretical prediction and the experimental results.This result indicates that the parameters of the laser have significant effect on the flow distribution in the discharge passage.It is helpful to optimize the output of high power CO2 laser by mastering its kinetic characteristics.