Numerical computation of central crack growth in an active particle of electrodes influenced by multiple factors

Mechanical degradation, especially fractures in active particles in an electrode, is a major reason why the capacity of lithiumion batteries fades. This paper proposes a model that couples Li-ion diffusion, stress evolution, and damage mechanics to simulate the growth of central cracks in cathode particles（Li Mn_2 O_4） by an extended finite element method by considering the influence of multiple factors. The simulation shows that particles are likely to crack at a high discharge rate, when the particle radius is large, or when the initial central crack is longer. It also shows that the maximum principal tensile stress decreases and cracking becomes more difficult when the influence of crack surface diffusion is considered. The fracturing process occurs according to the following stages： no crack growth, stable crack growth, and unstable crack growth. Changing the charge/discharge strategy before unstable crack growth sets in is beneficial to prevent further capacity fading during electrochemical cycling.

Emergent Swarming States in Active Particles System with Opposite Anisotropic Interactions

From the organization of animal flocks to the emergence of swarming behaviors in bacterial suspension,populations of motile organisms at all scales display coherent collective motion.Recent studies showed that the anisotropic interaction between active particles plays a key role in the phase behaviors.Here we investigate the collective behaviors of based-active Janus particles that experience an anisotropic interaction of which the orientation is opposite to the direction of active force by using Langevin dynamics simulations in two dimensional space.Interestingly,the system shows emergence of collective swarming states upon increasing the total area fraction of particles,which is not observed in systems without anisotropic interaction or activity.The threshold for emergence of swarming states decreases as particle activity or interaction strength increases.We have also performed basic kinetic analysis to reproduce the essential features of the simulation results.Our results demonstrate that anisotropic interactions at the individual level are sufficient to set homogeneous active particles into stable directed motion.

Effective transport of passive particles induced by chiral-active particles in microchannel

Transport of passive particles induced by chiral-active particles in microchannel is investigated by using the overdamped Langevin dynamics simulation in a two-dimensional model system. Due to the chirality of active particles and special structure of microchannel, effective ratchet transport of passive particles is achieved. Effective transport of passive particles depends on the width of microchannel（d）, the density（ρ）, and the angular velocity（ω） of chiral-active particles.There exist optimal parameters for d and ω at which the transport efficiency for passive particles takes its maximal value.This investigation can help us understand the necessity of active motion for living systems to maintain a number of vital processes such as materials transport inside cells and the foraging dynamics of mobile organisms.

Unidirectional rotation of circles driven by chiral active particles

The dynamics of two-dimensional rigid circles filled with chiral active particles are investigated by employing the overdamped Langevin dynamics simulations. Unidirectional rotation of rigid circles is observed, and the rotational angular velocity（ω） relies mainly on the length（l）, the number（nB）, and tilt angle（γ） of boards, and the angular velocity（ω）and area fraction（ρ） of chiral active particles. There are optimum values for these parameters at which the average angular velocity of circle reaches its maximum. The center-of-mass mean square displacement for circles drops by about two orders of magnitude for large angular velocity ω of chiral active particles with oscillations in the short-time regime. Our work demonstrates that nanofabricated objects with suitable designs immersed in a bath of chiral active particles can extract and rectify energy in a unidirectional motion.

Superfast and solvent-free core-shell assembly of sulfur/carbon active particles by hail-inspired nanostorm technology for high-energy-density Li-S batteries

The demand on low-carbon emission fabrication technologies for energy storage materials is increasing dramatically with the global interest on carbon neutrality.As a promising active material for metal-sulfur batteries,sulfur is of great interest due to its high-energy-density and abundance.However,there is a lack of industry-friendly and low-carbon fabrication strategies for high-performance sulfur-based active particles,which,however,is in critical need by their practical success.Herein,based on a hail-inspired sulfur nano-storm(HSN)technology developed in our lab,we report an energy-saving,solvent-free strategy for producing core-shell sulfur/carbon electrode particles(CNT@AC-S)in minutes.The fabrication of the CNT@AC-S electrode particles only involves low-cost sulfur blocks,commercial carbon nanotubes(CNT)and activated carbon(AC)micro-particles with high specific surface area.Based on the above core-shell CNT@AC-S particles,sulfur cathode with a high sulfur-loading of 9.2 mg cm^(-2) delivers a stable area capacity of 6.6 mAh cm^(-2) over 100 cycles.Furthermore,even for sulfur cathode with a super-high sulfur content(72 wt%over the whole electrode),it still delivers a high area capacity of 9 mAh cm^(-2) over50 cycles in a quasi-lean electrolyte condition.In a nutshell,this study brings a green and industryfriendly fabrication strategy for cost-effective production of rationally designed S-rich electrode particles.

Collective motion of polar active particles on a sphere

Collective motion of active particles with polar alignment is investigated on a sphere.We discussed the factors that affect particle swarm motion and define an order parameter that can show the degree of particle swarm motion.In the model,we added a polar alignment strength,along with Gaussian curvature,affecting particles swarm motion.We find that when the force exceeds a certain limit,the order parameter will decrease with the increase of the force.Combined with our definition of order parameter and observation of the model,the reason is that particles begin to move side by side under the influence of polar forces.In addition,the effects of velocity,rotational diffusion coefficient,and packing fraction on particle swarm motion are discussed.It is found that the rotational diffusion coefficient and the packing fraction have a great influence on the clustering motion of particles,while the velocity has little influence on the clustering motion of particles.

Spontaneous unidirectional rotation of a symmetric gear driven by spherical active particles

Time reversal asymmetry and spatial anisotropy are considered two prerequisites for Brownian ratchet.An intriguing realization can be achieved by placing an asymmetric gear in the suspension of motile rod-like bacteria.Usually,alignment interactions caused by anisotropic collisions or hydrodynamics would boost the ratchet effect.Here,we are concerned with a perfectly isotropic system,i.e.,symmetric gear immersed in a bath of spherical active Brownian particles.We find that,under certain conditions,kinetic symmetry-breaking arises spontaneously,i.e.,the symmetric gear keeps rotating in one direction.Unexpectedly,such ratchet phenomenon does not rely on the direct many-particle interactions and moreover the introduction of alignment interaction would counterintuitively prevent it from happening!Further investigation reveals that such spontaneous symmetry-breaking phenomenon shares similarities with the equilibrium phase transition of the Ising model.Our results provide new insights and enhance our understanding of the fundamental aspects of active ratchet phenomena.

Phase separation and super diffusion of binary mixtures of active and passive particles

Computer simulations were performed to study the dense mixtures of passive particles and active particles in two dimensions.Two systems with different kinds of passive particles(e.g.,spherical particles and rod-like particles)were considered.At small active forces,the high-density and low-density regions emerge in both systems,indicating a phase separation.At higher active forces,the systems return to a homogeneous state with large fluctuation of particle area in contrast with the thermo-equilibrium state.Structurally,the rod-like particles accumulate loosely due to the shape anisotropy compared with the spherical particles at the high-density region.Moreover,there exists a positive correlation between Voronoi area and velocity of the particles.Additionally,a small number of active particles capably give rise to super-diffusion of passive particles in both systems when the self-propelled force is turned on.

Nonequilibrium Dynamics of Chemically Active Particles

Chemically active motion is ubiquitous in many nature and artificial systems where each unit can move directionally by converting chemical energy into kinetic energy.Since the systems are driven by activity far from equilibrium,many dynamical behaviors forbidden in equilibrium systems may be induced.Nonequilibrium dynamics of such systems is then a hot multidisciplinary topic with great challenges.Here,we review our recent theoretical advances in some fundamental problems at the single active particle level,the collective behavior level,as well as in systems where active particles act as baths.

Self-adaptive behavior of nunchakus-like tracer induced by active Brownian particles

We design a nunchakus-like tracer and investigate its self-adaptive behavior in an active Brownian particle(ABP)bath via systematically tuning the self-propelled capability and density of ABPs.Specifically,the nunchakus-like tracer will have a stable wedge-like shape in the ABP bath when the self-propelled force is high enough.We analyze the angle between the two arms of the tracer and the velocity of the joint point of the tracer.The angle exhibits a non-monotonic phenomenon as a function of active force.However,it increases with density of ABPs increasing monotonically.A simple linear relationship between the velocity and the self-propelled force is found under the highly active force.In other words,the joint points of the tracer diffuse and the super-diffusive behavior can make the relation between the self-propelled force and the density of ABPs persist longer.In addition,we find that the tracer can flip at high density of ABPs.Our results also suggest the new self-adaptive model research of the transport properties in a non-equilibrium medium.

Active Brownian particles simulated in molecular dynamics

In the numerical studies of active particles, models consisting of a solid body and a fluid body have been well established and widely used. In this work, such an active Brownian particle (ABP) is realized in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum of a microswimmer takes effect. Quantitative control over the orientational persistence time is achieved via an external stochastic dynamics. This control makes it possible to validate ABP's diffusion property in a wide range of particle activity. In molecular description, the axial velocity of ABP exhibits a Gaussian distribution. Its mean value defines the active velocity which increases with the active force linearly, but shows no dependence on the rotational diffusion coefficient. For the active diffusion coefficient measured in free space, it shows semi-quantitative agreement with the analytical result predicted by a minimal ABP model. Furthermore, the active diffusion coefficient is also calculated by performing a quantitative analysis on the ABP's distribution along x axis in a confinement potential. Comparing the active diffusion coefficients in the above two cases (in free space and in confinement), the validity of the ABP modeling implemented in MD simulations is confirmed. Possible reasons for the small deviation between the two diffusion coefficients are also discussed.

Mode-Coupling Theory for Glass Transition of Active-Passive Binary Mixture

Collective behaviours of active particle systems have gained great research attentions in re- cent years. Here we present a mode-coupling theory （MCT） framework to study the glass transition of a mixture system of active and passive Brownian particles. The starting point is an eff）ctive Smoluchowski equation, which governs the dynamics of the probability dis- tribution function in the position phase space. With the assumption of the existence of a nonequilibrium steady state, we are able to obtain dynamic equations for the intermediate scattering functions （ISFs）, wherein an irreducible memory function is introduced which in turn can be written as functions of the ISFs based on standard mode-coupling approximations. The effect of particle activity is included through an effective difIusion coefficient which can be obtained via short time simulations. By calculating the long-time limit of the ISF, the Debye-Waller （DW） factor, one can determine the critical packing fraction ηc of glass transition. We find that for active-passive （AP） mixtures with the same particle sizes, ηc increases as the partial fraction of active particle xA increases, which is in agreement with previous simulation works. For system with different active/passive particle sizes, we find an interesting reentrance behaviour of glass transition, i.e., ηc shows a non-monotonic dependence on xa. In addition, such a reentrance behaviour would disappear if the particle activity is large enough. Our results thus provide a useful theoretical scheme to study glass transition behaviour of active-passive mixture systems in a promising way.

Simulation Study of Passive Rod Diffusion in Active Bath:Nonmonotonic Length Dependence and Abnormal Translation-Rotation Coupling

Diffusion of tracer particles in active bath has attracted extensive attention in recent years.So far,most studies have considered isotropic spherical tracer particles,while the diffusion of anisotropic particles has rarely been involved.Here we investigate the diffusion dynamics of a rigid rod tracer in a bath of active particles by using Langevin dynamics simulations in a two-dimensional space.Particular attention is paid to how the translation(rotation)diffusion coefficient D_(T)(D_(R))change with the length of rod L and active strength Fa.In all cases,we find that rod exhibits superdiffusion behavior in a short time scale and returns to normal diffusion in the long time limit.Both D_(T) and D_(R) increase with Fa,but interestingly,a nonmonotonic dependence of D_(T)(D_(R))on the rod length has been observed.We have also studied the translation-rotation coupling of rod,and interestingly,a negative translation-rotation coupling is observed,indicating that rod diffuses more slowly in the parallel direction compared to that in the perpendicular direction,a counterintuitive phenomenon that would not exist in an equilibrium counterpart system.Moreover,this anomalous(diffusion)behavior is reentrant with the increase of Fa,suggesting two competitive roles played by the active feature of bath particles.

Near equilibrium dynamics and one-dimensional spatial–temporal structures of polar active liquid crystals

We systematically explore near equilibrium, flow-driven, and flow-activity coupled dynamics of polar active liquid crystals using a continuum model. Firstly, we re-derive the hydrodynamic model to ensure the thermodynamic laws are obeyed and elastic stresses and forces are consistently accounted. We then carry out a linear stability analysis about constant steady states to study near equilibrium dynamics around the steady states, revealing long-wave instability inherent in this model system and how active parameters in the model affect the instability. We then study model predictions for one- dimensional （1D） spatial-temporal structures of active liquid crystals in a channel subject to physical boundary conditions. We discuss the model prediction in two selected regimes, one is the viscous stress dominated regime, also known as the flow-driven regime, while the other is the full regime, in which all active mechanisms are included. In the viscous stress dominated regime, the polarity vector is driven by the prescribed flow field. Dynamics depend sensitively on the physical boundary condition and the type of the driven flow field. Bulk-dominated temporal periodic states and spatially homogeneous states are possible under weak anchoring conditions while spatially inhomogeneous states exist under strong anchoring conditions. In the full model, flow-orientation interaction generates a host of planar as well as out-of-plane spatial-temporal structures related to the spontaneous flows due to the molecular self-propelled motion. These results provide contact with the recent literature on active nematic suspensions. In addition, symmetry breaking pattems emerge as the additional active viscous stress due to the polarity vector is included in the force balance. The inertia effect is found to limit the long-time survival of spatial structures to those with small wave numbers, i.e., an asymptotic coarsening to long wave structures. A rich set of mechanisms for generating and limiting the flow structures as well as the spatial-temporal structures predicted by the model are displayed.

The Enhancement of CO2 Chemical Absorption by K2CO3 Aqueous Solution in the Presence of Activated Carbon Particles

The enhancement of chemical absorption of CO2 by K2CO3/H2O absorbents in the presence of activated carbon （AC） particles was investigated. The results show that the gas absorption rates can be enhanced significantly in the presence of AC particles, and the maximum enhancement factor 3.7 was observed at low stirring intensities. The enhancement factor increased rapidly with the solid loading during the initial period of absorption and then be- came mild gradually to a maximum value. Both the liquid-solid contact area and the probability of solid particles residing at the gas-liquid interface decreased with the increase of the particle size, leading to a negative effect on the enhancement of mass transfer. The influence of the particles on gas absorption decreased with the reaction rate. The stirring speed changed the interfacial coverage and mass transfer rate on the liquid side and consequently affected the mass transfer between the gas and liquid phases; the enhancement factor decreased with the stirring intensity. A heterogeneous two-zone model was proposed for predicting the enhancement factor and the calculated results agreed well with the experimental data.

Mineralogical and Active Mechanical Excitation Characteristics of Filled Fly Ash Cementitious Materials

To reveal the influence of mechanical activation on the performance of fly ash, the microanalysis（the energy spectroscopy, XRD and SEM）, the distribution size of particle of fly ash and cement paste intensity of various age for different grinding time were studied. The relationships of the activity and the composition of fly ash, microstructure and the distribution of particle size by mechanical activation of fly ash were obtained. The internal glass beads with activity were released by grinding fly ash for a certain time. The particle specific surface area was improved and the hydration reaction of the interface and the surface active center was increased by grinding. The granularity distributing of fly-ash trended towards optimization. The polar molecules or ions were easier to intrude into the internal cavity of the vitreous body. The active silica and alumina of fly ash were rapidly depolymerized. Each performance index of fly ash was increased before grinding for 20 min. Cement paste intensity of various age increased along with the grinding time, and the early strength increase range was big, but the later period intensity increase range hastened slightly. The internal part of vitreous of fly ash was destroyed if the fly ash continued to be ground and the activity of fly ash was reduced. It is suggested that Guozhuang＇s fly ash should be ground for 20 min.

Establishment of a Human Malignant T Lymphoma Cell Line Carrying a Retrovirus-like Particles with RT Activity

We have established an IL-2 independent malignant lymphoma line (CM-1) from peripheral T lymphocytes donated by a femalc patient with nervous systcm disease, the binlogical characteristics of CM-1 cells was studied in this paper. Another T lymphocytes,such as peripheral T lymphocytes donated by a maIe patient with multiple sclerosis, could be transformed into a malignant lymphoma line by using filtered supernatant of the CM-1 cultured medium, thus the CM-2 cell line u'as estabIished. The CM-1 and CM-2 cells were transplanted by subcutaneous inoculation into nude mice, and could cause the occurrenceof typical maIignant lymphoma. The observation of eIectron micrographs suggested the existence of virions in the CM-1 and CM-2 cells, and these virions were similar toretrovirus in the ultra-structure characteristics. lt was found that this virus possesses reverse transcriptase activity. ResuIts obtained from serological assay, molecular hybridization and PCR excluded the existence of other human viruses, which were commonly usedin our laboratory. The unknown virus possesses strong transformation activity, and probably is a new retro virus. Meanwhile, the work on the clone and sequence analysis ofthis virus are being carried out.

Experimental and numerical investigation on the uniformity of nanosecond pulsed dielectric barrier discharge influenced by pulse parameters

Nanosecond(ns)pulsed dielectric barrier discharge(DBD)is considered as a promising method to produce controllable large-volume and high activity low-temperature plasma at atmospheric pressure,which makes it suitable for wide applications.In this work,the ns pulse power supply is used to excite Ar DBD and the influences of the pulse parameters(voltage amplitude,pulse width,pulse rise and fall times)on the DBD uniformity are investigated.The gas gap voltage(Ug)and conduct current(Ig)are separated from the measured voltage and current waveforms to analyze the influence of electrical parameters.The spectral line intensity ratio of two Ar excited species is used as an indicator of the electron temperature(Te).The time resolved discharge processes are recorded by an intensified charge-coupled device camera and a one-dimensional fluid model is employed to simulate the spatial and temporal distributions of electrons,ions,metastable argon atoms and Te.Combining the experimental and numerical results,the mechanism of the pulse parameters influencing on the discharge uniformity is discussed.It is shown that the space electric field intensity and the space particles'densities are mainly responsible for the variation of discharge uniformity.With the increase of voltage and pulse width,the electric field intensity and the density of space particles increased,which results in the discharge mode transition from non-uniform to uniform,and then non-uniform.Furthermore,the extension of pulse rise and fall times leads to the discharge transition from uniform to nonuniform.The results are helpful to reveal the mechanism of ns pulsed DBD mode transition and to realize controllable and uniform plasma sources at atmospheric pressure.

Macroscopic,artificial active matter

Artificial active matters on a macroscopic scale,including vibrating particles,robots,and camphor boats,have attracted increasing attentions due to their uniform properties,rich and easily controllable parameters,convenient observation,and the independence of biochemical processes from physical processes,especially providing these unique advantages for researching the collective behaviors under strong confinement and crowded surroundings.In this review,we present an overview of motion models,mechanisms,and dynamic characteristics of various active particles,both in free and complex media.Additionally,we delve into the collective behaviors of“dry”active matter,covering structural and dynamic properties observed in experiments and theoretical models.We summarize the impact of hydrodynamic interactions on the dynamics and structures of these active particles within hydrodynamic environments.Lastly,we discuss emerging opportunities and challenges for future advancement of macroscopic artificial active matter.

Research on the degradation mechanism of dimethyl phthalate in drinking water by strong ionization discharge

The degradation mechanism of dimethyl phthalate（DMP） in the drinking water was investigated using strong ionization discharge technology in this study. Under the optimized condition, the degradation efficiency of DMP in drinking water was up to 93% in 60 min. A series of analytical techniques including high-performance liquid chromatography, liquid chromatography mass spectrometry, total organic carbon analyzer and ultraviolet–visible spectroscopy were used in the study. It was found that a high concentration of ozone（O_3） produced by dielectric barrier discharge reactor was up to 74.4 mg l^（-1） within 60 min. Tert-butanol, isopropyl alcohol,carbonate ions（CO_3^（2-）） and bicarbonate ions （HCO_3^-） was added to the sample solution to indirectly prove the presence and effect of hydroxyl radicals（·OH）. These analytical findings indicate that mono-methyl phthalate, phthalic acid（PA） and methyl ester PA were detected as the major intermediates in the process of DMP degradation. Finally, DMP and all products were mineralized into carbon dioxide（CO_2） and water（H_2O） ultimately. Based on these analysis results, the degradation pathway of DMP by strong ionization discharge technology were proposed.