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.

     

Microwave heating and non-thermal effects of sodium chloride aqueous solution

ABSTRACT

The dielectric thermal and non-thermal properties of sodium chloride aqueous solution under the microwave region have been estimated. The dielectric properties, hydrogen bonding, transport properties, energy distribution and local structure have been evaluated by classical molecular dynamics method. In the process of microwave energy distribution, the direct coupling of rotational motion, vibration and redirection is revealed. Microwave energy is converted into kinetic energy and interaction energy between two molecules. A mechanism for exploring the effects of microwaves on the non-thermal effects of brine systems over a longer simulation time and a wider microwave range is proposed. The increase in field intensity is usually accompanied by local damage to the water structure near the hydrated ions. More specifically, above the field threshold, the residence time of water molecules near the ions significantly decreases.

Highlights

1. Microwave energy is transferred to the kinetic energy and the energy between the molecules.

2. The increase in field intensity is usually accompanied by local damage to the water structure near the hydrated ions.

3. The larger electric field strength amplifies the effect of frequency.

4. The residence time of water molecules near the ions significantly decreases.

     

Anti-biofilm efficiency of 120 MeV Fe+9 SHI-irradiated polyimide film

ABSTRACT

Polyimide (PI) films were irradiated by 120 MeV iron (Fe⁺⁹) ions and variations in its optical, chemical, surface morphology and anti-bacterial properties were studied. UV-Visible spectroscopic results showed the decrease in the optical band gap of PI after irradiation due to the chain scission mainly at the carbonyl group which is corroborated by Fourier Transform Infrared spectroscopic results. The scanning electron microscopic results showed the surface roughening, surface structure broken and micro-porous formation in PI after irradiation. These results are also corroborated by the decrease in contact angle as studied by the contact angle measurement. PI films irradiated by 120 MeV Fe⁺⁹ ions showed increased anti-biofilm efficacy against the human pathogen, Salmonella typhi. In addition to this, the morphological changes were also observed due to the stress of Fe-irradiated PI. Biofilm formation was inhibited ≈ 35% at 1?×?10¹¹ ion/cm² and 80% at 5?×?10¹² ion/cm² in irradiated PI films. Thus, surface modification of PI films help in the inhibition of biofilm formation.

Highlights

1. Polyimide (PI) films were irradiated by 120?MeV Fe⁺⁹ ions.

2. Optical band gap of PI decreased after ion irradiation.

3. Surface roughening and micro-pores formation in PI after ion irradiation.

4. Surface modification of PI films helps in the inhibition of bio-film formation.

     

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.     

C20 fullerene and its boron- and nitrogen-doped counterparts as an efficient catalyst for CO oxidation

DFT calculations are utilised to investigate the CO oxidation on the C₂₀, BC₁₉, and NC₁₉ clusters. For CO oxidation over considered clusters, two continuous steps are proposed that in each step one CO₂ molecule is released from clusters surface. The calculations demonstrate that in the case of the C₂₀ cluster, the first step of CO oxidation takes place through the ER mechanism on two routes with a barrier height of 1.06?eV and 2.57?eV for the rate-limiting step. Also, in the cases of BC₁₉ and NC₁₉ clusters, both reaction paths occur via the ER mechanism. The activation energy of the first reaction step is about 0.53 and 0.46?eV, while it is negligible for the second step that is 0.04 and 0.18?eV for BC₁₉ and NC₁₉ clusters, respectively. Based on the present theoretical results, the catalytic activity of BC₁₉ and NC₁₉ clusters toward the CO oxidation is more than that of the C₂₀ cluster. These results show that the BC₁₉ and NC₁₉ clusters can be recommended as an efficient and metal-free catalyst for CO oxidation at near ambient temperatures.

Research Highlights

• CO oxidation over C₂₀ fullerene has been investigated.

• The effect of N/B-doing on the CO oxidation reaction is also studied.

• The N/B-doping increases the catalytic activity of C₂₀ fullerene.

• Boron/Nitrogen-doped C₂₀ fullerene can be applied as an efficient catalyst for CO oxidation.

     

磁性液体中非磁性小球与磁性纳米颗粒的相互作用及磁组装

利用磁性液体与聚苯乙烯小球溶液混合得到的复合磁性液体, 研究了聚苯乙烯小球和磁性纳米颗粒在外加磁场作用下的动力学过程. 实验结果表明, 当外加磁场的方向平行于样品平面时, 聚苯乙烯小球在沿着磁场的方向上表现出相互吸引而形成链状结构, 其动力学过程可分为聚苯乙烯小球被反磁化产生相互吸引而形成短链的快过程以及短链间相互吸引形成长链的慢过程; 当外加磁场的方向垂直于样品平面时, 相邻聚苯乙烯小球表现出排斥的相互作用而形成短程有序的二维结构, 当磁场强度增加到一定的阈值时, 聚苯乙烯小球和磁性纳米颗粒形成的团簇会产生相互吸引而组装成复合式的花瓣结构. 关键词： 磁性液体 磁组装 非磁性颗粒     

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.     

Two-dimensional Monte Carlo simulations of structures of a suspension comprised of magnetic and nonmagnetic particles in uniform magnetic fields

The structures of suspensions comprised of magnetic and nonmagnetic particles in magnetic fields are studied using two-dimensional Monte Carlo simulations. The magnetic interaction among magnetic particles, magnetic field strength, and concentrations of both magnetic and nonmagnetic particles are considered as key influencing factors in the present work. The results show that chain-like clusters of magnetic particles are formed along the field direction. The size of the clusters increases with increasing magnetic interaction between magnetic particles, while it keeps nearly unchanged as the field strength increases. As the concentration of magnetic particles increases, both the number and size of the clusters increase. Moreover, nonmagnetic particles are found to hinder the migration of magnetic ones. As the concentration of nonmagnetic particles increases, the hindrance on migration of magnetic particles is enhanced.     

The effect of strong electric and magnetic fields on the depolarization ratios of gases

The influence of a strong electric field F on the polarization of light scattered elastically by small gaseous molecules is investigated. Two effects are found:

• (i) The field distorts the molecules, thereby changing their polarizabilities. If they are isotropically polarizable when F = 0, and hence capable of scattering only polarized light from a parallel beam, this distortion may lead to depolarization. For inert gas atoms, this depolarization is proportional to F ⁴, and hence normally very small, but for tetrahedral molecules it is proportional to β ² F ², where β is the first hyperpolarizability of the molecule.

• (ii) F tends to orientate anisotropic molecules, thereby affecting the polarization of the scattered light; this effect is related to the anisotropy in the molecular polarizability, and to the dipole moment, but is not likely to lead to information that is not obtainable by simpler means.

The effect of a strong magnetic field, in place of F, is also discussed.     

Pair and singlet diffusion in a Lennard-Jones liquid

Inspired by the experimental work of Richter et al. [1], we have investigated the dynamic behaviour of pairs of particles of a Lennard-Jones liquid for four different thermodynamic states. The short and long time behaviour of dynamic correlation functions of pairs are studied and directly compared with that of single particle correlation functions. Only those relating to singlet and pair diffusion are treated.

A list of the correlation functions considered in this work is presented in the table of the Appendix.

The main results are the following:

• (i)the mean square displacement of pairs of particles departs only slightly from that of single particles (doubled);

• (ii)for long times, the mean square displacement of pairs is significantly reduced when pairs from only the first coordination shell are considered;

• (iii)in the short time region the mean square displacment of pairs resembles that of single atoms, however that of pairs being initially closer than the mean separation of particles in the liquid exhibits a small tendency to lie above the doubled one of single particles.

Our results, obtained by extensive molecular dynamics (MD) calculations, are in quantitative disagreement with results generated by other authors [3, 4], and the findings of Posch et al. [6] could not be confirmed in detail by our work.     

Kinetics of internal structures growth in magnetic suspensions

The kinetics of aggregation of non Brownian magnetizable particles in the presence of a magnetic field is studied both theoretically and by means of computer simulations. A theoretical approach is based on a system of Smoluchowski equations for the distribution function of the number of particles in linear chain-like aggregates. Results obtained in the two dimensional (2D) and three dimensional (3D) models are analyzed in relation with the size of the cell, containing the particles, and the particle volume fraction φ$\phi$. The theoretical model reproduces the change of the aggregation kinetics with the size of the cell and with the particle volume fraction as long as the lateral aggregation of chains is negligible.     

Two-dimensional Monte Carlo simulations of a suspension comprised of magnetic and nonmagnetic particles in gradient magnetic fields

Distributions of particles in a suspension comprised of magnetic particles (MPs) and nonmagnetic particles (NPs) under gradient magnetic fields are vitally important for the preparation of magnetic-nonmagnetic functionally graded materials (FGMs). In the present study, the effects of magnetic field gradient, magnetic interaction between MPs and concentration of NPs on the distributions of particles in the suspension are investigated using a two-dimensional Monte Carlo simulation. The results show that a gradient distribution of MPs is formed under gradient magnetic fields and increases with increasing the field gradient. However, as the interaction between MPs increases, the distribution gradient decreases, accompanied by the formation of chain-like MP clusters. Moreover, NPs are found to hinder the translation of MPs along the field direction. As the NP concentration increases, the translation of MPs becomes difficult.     

Monte Carlo study of small magnetic particles

In earlier computer simulation small magnetic particles with nearest neighbor Heisenberg interactions in zero magnetic field have been studied. We now continue these investigations including next nearest neighbor exchange and non zero magnetic fieldsH. The particles treated have spherical shape with a number of spinsN in the range from 33 to 3071. It is shown that the spontaneous magnetization of the particles is rather different from the bulk magnetization. The magnetization process can be accounted for by the Néel theory, if the correct spontaneous magnetization of the particle is used. The distribution of local magnetizations (the magnetic “profile”) was also obtained in various cases. It is shown that the magnetization of very small particles is much more depressed than predicted by the mean field approximation. We introduce an “effective magnetic radius” \(\hat R\) accounting for the reduction of the local magnetization. This magnetic radius is important for the interpretation of experimental results. A distinct dependence of \(\hat R\) on the magnetic field, temperature and the fraction of next nearest neighbor exchange is found. Finally a brief comparison is made with the recent study of magnetic surface properties by Binder and Hohenberg.     

Commensurability effects in a Josephson tunnel junction in the field of an array of magnetic particles

Commensurability effects have been theoretically studied in a hybrid system consisting of a Josephson junction located in a nonuniform field induced by an array of magnetic particles. A periodic phase-difference distribution in the junction that is caused by the formation of a regular lattice of Abrikosov vortices generated by the magnetic field of the particles in superconducting electrodes is calculated. The dependence of the critical current through the junction I _c on the applied magnetic field H is shown to differ strongly from the conventional Fraunhofer diffraction pattern because of the periodic modulation of the Josephson phase difference created by the vortices. More specifically, the I _c(H) pattern contains additional resonance peaks, whose positions and heights depend on the parameters and magnetic state of the particles in the array. These specific features of the I _c(H) dependence are observed when the period of the Josephson current modulation by the field of the magnetic particles and the characteristic scale of the change in the phase difference by the applied magnetic field are commensurable. The conditions that determine the positions of the commensurability peaks are obtained, and they are found to agree well with experimental results.     

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.     

基于伊辛模型的Fe0.5Mn0.1Al0.4 合金磁化强度和磁熵变蒙特卡洛模拟

基于伊辛模型的单自旋反转蒙特卡洛算法,考虑了粒子间的最近邻以及次近邻相互作用,研究了无序 合金的磁化强度和磁熵变。首先,强调了粒子间的次近邻相关作用对体系的磁性和热力学性质的影响,明确了次近邻相互作用系数,证实了低温合金阻挫的存在;其次,研究了在相变温度处(不同磁场下)磁化强度随外加磁场（温度）的变化情况以及磁性粒子对磁化强度的贡献,发现反铁磁性粒子Mn在低温区对 合金的相变起了主要作用,而高温区体系的相变是由铁磁性粒子Fe贡献的;最后,分析了体系在相变温度处磁熵变数值随外加磁场的变化情况以及磁熵变在不同的外磁场下随温度的变化情况,当外加磁场h=0.14时,Mn粒子在冻结温度处的平均磁化强度为零,体系处于最无序的状态,对应的磁熵变 达到了正向最大值,极值的位置对应于体系的相变温度。     

基于伊辛模型的Fe_(0.5)Mn_(0.1)Al_(0.4)合金磁化强度和磁熵变蒙特卡洛模拟

基于伊辛模型的单自旋反转蒙特卡洛算法,考虑了粒子间的最近邻以及次近邻相互作用,研究了无序Fe0.5Mn0.1Al0.4合金的磁化强度和磁熵变.首先,强调了粒子间的次近邻相关作用对体系的磁性和热力学性质的影响,明确了次近邻相互作用系数,证实了低温合金阻挫的存在;其次,研究了在相变温度处(不同磁场下)磁化强度随外加磁场(温度)的变化情况以及磁性粒子对磁化强度的贡献,发现反铁磁性粒子Mn在低温区对Fe0.5Mn0.1Al0.4合金的相变起了主要作用,而高温区体系的相变是由铁磁性粒子Fe贡献的;最后,分析了体系在相变温度处磁熵变数值随外加磁场的变化情况以及磁熵变在不同的外磁场下随温度的变化情况,当外加磁场H=0.14(a.u.)时,Mn粒子在冻结温度处的平均磁化强度为零,体系处于最无序的状态,对应的磁熵变ΔS(0.1,0.14)达到了正向最大值,极值的位置对应于体系的相变温度.     

The HO4H → O3 + H2O reaction catalysed by acidic,neutral and basic catalysts in the troposphere

A detailed effects of catalyst X (X?=?H₂O, (H₂O)₂, NH₃, NH₃···H₂O, H₂O···NH₃, HCOOH and H₂SO₄) on the HO₄H → O₃?+?H₂O reaction have been investigated by using quantum chemical calculations and canonical vibrational transition state theory with small curvature tunnelling. The calculated results show that (H₂O)₂-catalysed reactions much faster than H₂O-catalysed one because of the former bimolecular rate constant larger by 2.6–25.9 times than that of the latter one. In addition, the basic H₂O···NH₃ catalyst was found to be a better than the neutral catalyst of (H₂O)₂. However it is marginally less efficient than the acidic catalysts of HCOOH, and H₂SO₄. The effective rate constant (k'_t) in the presence of catalyst X have been assessed. It was found from k'_t that H₂O (at 100% RH) completely dominates over all other catalysts within the temperature range of 280–320?K at 0?km altitude. However, compared with the rate constant of HO₄H → H₂O?+?O₃ reaction, the k _eff values for H₂O catalysed reaction are smaller by 1–2 orders of magnitude, indicating that the catalytic effect of H₂O makes a negligible contribution to the gas phase reaction of HO₄H → O₃?+?H₂O.

Highlights

• A detailed effects of catalyst of H₂O, (H₂O)₂, NH₃, NH₃···H₂O, H₂O···NH₃, HCOOH and H₂SO₄ on the HO₄H → O₃?+?H₂O reaction has been performed.

• From energetic viewpoint, H₂SO₄ exerts the strongest catalytic role in HO₄H → O₃?+?H₂O reaction as compared with the other catalysts.

• At 0 km altitude H₂O (at 100% RH) completely dominates over all other catalysts within the temperature range of 280–320 K.

• HO₄H → H₂O?+?O₃ reaction with H₂O cannot be compete with the reaction without catalyst, due to the fact that the effective rate constants in the presence of H₂O are smaller.

     

Multiparametric magnetic immunoassays utilizing non-linear signatures of magnetic labels

A powerful route to utilizing magnetic nanoparticles as labels in magnetic immunoassays is to exploit their non-linear response when they are exposed to a multi-frequency alternating magnetic field. We have upgraded this non-linear method allowing for the detection, discrimination and quantification of particles of two kinds when mixed together, with no need for spatial resolution. Each kind of particle is characterized by a specific magnetic signature based on d²B(H)/dH². Appropriate data processing of the signature measured on a mixture of both particles allows for obtaining the amount of each particle. This will enable utilizing magnetic labels for multiparametric magnetic immunoassays.