Construction of Dynamic Alloy Interfaces for Uniform Li Deposition in Li-Metal Batteries

It is well accepted that a lithiophilic interface can effectively regulate Li deposition behaviors,but the influence of the lithiophilic interface is gradually diminished upon continuous Li deposition that completely isolates Li from the lithiophilic metals.Herein,we perform in-depth studies on the creation of dynamic alloy interfaces upon Li deposition,arising from the exceptionally high diffusion coefficient of Hg in the amalgam solid solution.As a comparison,other metals such as Au,Ag,and Zn have typical diffusion coefficients of 10-20 orders of magnitude lower than that of Hg in the similar solid solution phases.This difference induces compact Li deposition pattern with an amalgam substrate even with a high areal capacity of 55 mAh cm^(-2).This finding provides new insight into the rational design of Li anode substrate for the stable cycling of Li metal batteries.

Improvement Mechanism of Adhesion Performance of Anti-stripping Agents and Coupling Agents on Asphalt-Aggregate Interface Based on Molecular Dynamics

This study examined the mechanisms for improving the adhesion performance of the asphalt-aggregate interface with two anti-stripping agents and two coupling agents.The investigation of contact behavior between various asphalt-aggregate surfaces was conducted using molecular dynamics(MD)simulations.The interaction energy and the relative concentration distribution were employed as the parameters to analyze the enhancement mechanisms of anti-stripping agents and coupling agents on the asphalt-aggregate interface.Results indicated that the adhesion at the asphalt-aggregate interface could be strengthened by both anti-stripping agents and coupling agents.Anti-stripping agents primarily improve adhesion through the reinforcement of electrostatic attraction,while coupling agents primarily upgrade adhesion by strengthening the van der Waals.Hence,the molecular dynamics modeling and calculation techniques presented in this study can be utilized to elucidate the development mechanism of the asphalt-aggregate interface through the use of anti-stripping agents and coupling agents.

Dynamics of Low-Viscosity Liquids Interface in an Unevenly Rotating Vertical Layer

The behavior of two immiscible low-viscosity liquids differing in density and viscosity in a vertical flat layer undergoing modulated rotation is experimentally studied.The layer has a circular axisymmetric boundary.In the absence of modulation of the rotation speed,the interphase boundary has the shape of a short axisymmetric cylinder.A new effect has been discovered,under the influence of rotation speed modulation,the interface takes on a new dynamic equilibrium state.A more viscous liquid covers the end boundaries of the layer in the form of thin films,which have the shape of round spots of almost constant radius;with increasing amplitude of the velocity modulation,the wetting boundary expands.It is found that upon reaching the critical amplitude of oscillations,the film of a viscous liquid loses stability,and the outer edge of the wetting spot collapses and takes on a feathery structure.It is shown that this threshold is caused by the development of the Kelvin-Helmholtz oscillatory instability of the film.The spreading radius of a spot of light viscous liquid and its stability are studied depending on the rotation rate,amplitude,and frequency of rotation speed modulation.The discovered averaged effects are determined by different oscillatory interaction of fluids with the end-walls of the cell,due to different viscosities.The effect of films forming can find application in technological processes to intensify mass transfer at interphase boundaries.

Intelligent optimization method for the dynamic scheduling of hot metal ladles of one-ladle technology on ironmaking and steelmaking interface in steel plants

The one-ladle technology requires an efficient ironmaking and steelmaking interface. The scheduling of the hot metal ladle in the steel plant determines the overall operational efficiency of the interface. Considering the strong uncertainties of real-world production environments, this work studies the dynamic scheduling problem of hot metal ladles and develops a data-driven three-layer approach to solve this problem. A dynamic scheduling optimization model of the hot metal ladle operation with a minimum average turnover time as the optimization objective is also constructed. Furthermore, the intelligent perception of industrial scenes and autonomous identification of disturbances, adaptive configuration of dynamic scheduling strategies, and real-time adjustment of schedules can be realized. The upper layer generates a demand-oriented prescheduling scheme for hot metal ladles. The middle layer adaptively adjusts this scheme to obtain an executable schedule according to the actual supply–demand relationship. In the lower layer, three types of dynamic scheduling strategies are designed according to the characteristics of the dynamic disturbance in the model:real-time flexible fine-tuning, local machine adjustment, and global rescheduling. Case test using 24 h production data on a certain day during the system operation of a steel plant shows that the method and system can effectively reduce the fluctuation and operation time of the hot metal ladle and improve the stability of the ironmaking and steelmaking interface production rhythm. The data-driven dynamic scheduling strategy is feasible and effective, and the proposed method can improve the operation efficiency of hot metal ladles.

Molecular insight into the GaP(110)-water interface using machine learning accelerated molecular dynamics

GaP has been shown to be a promising photoelectrocatalyst for selective CO_(2)reduction to methanol.Due to the relevance of the interface structure to important processes such as electron/proton transfer,a detailed understanding of the GaP(110)-water interfacial structure is of great importance.Ab initio molecular dynamics(AIMD)can be used for obtaining the microscopic information of the interfacial structure.However,the GaP(110)-water interface cannot converge to an equilibrated structure at the time scale of the AIMD simulation.In this work,we perform the machine learning accelerated molecular dynamics(MLMD)to overcome the difficulty of insufficient sampling by AIMD.With the help of MLMD,we unravel the microscopic information of the structure of the GaP(110)-water interface,and obtain a deeper understanding of the mechanisms of proton transfer at the GaP(110)-water interface,which will pave the way for gaining valuable insights into photoelectrocatalytic mechanisms and improving the performance of photoelectrochemical cells.

Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate

The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibrium state,equilibrium concentration distribution,MSD of layer and different groups,and interaction energy of two interface models,the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale.It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage(t<20 ps).It can be seen from the multiple peak states of concentration distribution that the iron substrate,organo-siloxane and zinc silicate are distributed in the form of a concentration gradient in the real environment.The rapid diffusion of free zinc powder in zinc silicate coating was the essential reason that affected the comprehensive properties of coating.The interface thickness decreased from 7.45 to 6.82Å,the MSD of free zinc powder was effectively reduced,and the interfacial energy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane.

Molecular dynamics simulations on the interactions between nucleic acids and a phospholipid bilayer

Recently,lipid nanoparticles(LNPs)have been extensively investigated as non-viral carriers of nucleic acid vaccines due to their high transport efficiency,safety,and straightforward production and scalability.However,the molecular mechanism underlying the interactions between nucleic acids and phospholipid bilayers within LNPs remains elusive.In this study,we employed the all-atom molecular dynamics simulation to investigate the interactions between single-stranded nucleic acids and a phospholipid bilayer.Our findings revealed that hydrophilic bases,specifically G in single-stranded RNA(ssRNA)and single-stranded DNA(ssDNA),displayed a higher propensity to form hydrogen bonds with phospholipid head groups.Notably,ssRNA exhibited stronger binding energy than ssDNA.Furthermore,divalent ions,particularly Ca2+,facilitated the binding of ssRNA to phospholipids due to their higher binding energy and lower dissociation rate from phospholipids.Overall,our study provides valuable insights into the molecular mechanisms underlying nucleic acidphospholipid interactions,with potential implications for the nucleic acids in biotherapies,particularly in the context of lipid carriers.

A flexible multiscale algorithm based on an improved smoothed particle hydrodynamics method for complex viscoelastic flows

Viscoelastic flows play an important role in numerous engineering fields,and the multiscale algorithms for simulating viscoelastic flows have received significant attention in order to deepen our understanding of the nonlinear dynamic behaviors of viscoelastic fluids.However,traditional grid-based multiscale methods are confined to simple viscoelastic flows with short relaxation time,and there is a lack of uniform multiscale scheme available for coupling different solvers in the simulations of viscoelastic fluids.In this paper,a universal multiscale method coupling an improved smoothed particle hydrodynamics(SPH)and multiscale universal interface(MUI)library is presented for viscoelastic flows.The proposed multiscale method builds on an improved SPH method and leverages the MUI library to facilitate the exchange of information among different solvers in the overlapping domain.We test the capability and flexibility of the presented multiscale method to deal with complex viscoelastic flows by solving different multiscale problems of viscoelastic flows.In the first example,the simulation of a viscoelastic Poiseuille flow is carried out by two coupled improved SPH methods with different spatial resolutions.The effects of exchanging different physical quantities on the numerical results in both the upper and lower domains are also investigated as well as the absolute errors in the overlapping domain.In the second example,the complex Wannier flow with different Weissenberg numbers is further simulated by two improved SPH methods and coupling the improved SPH method and the dissipative particle dynamics(DPD)method.The numerical results show that the physical quantities for viscoelastic flows obtained by the presented multiscale method are in consistence with those obtained by a single solver in the overlapping domain.Moreover,transferring different physical quantities has an important effect on the numerical results.

High density gas state at water/graphite interface studied by molecular dynamics simulation

In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results： gas films （pancake-like） for a larger ratio and nanobubbles for a smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film （pancake-like） and nanobubbles.

A study on dynamic shear strength on frozen soil-concrete interface

Using newly developed dynamic shearing devices, the dynamic sheafing strength of frozen soil-conerete interface was studied experimentally. By placing concrete blocks in the lower half of the shear box and frozen soil sample in the upper part, a series of dynamic shear tests on their interfaces were carried out. The obtained results are summarized and the main influencing factors are revealed.

A METHOD FOR THE ANALYSIS OF DYNAMIC RESPONSE OF STRUCTURE CONTAINING NON-SMOOTH CONTACTABLE INTERFACES

A novel single-step method is proposed for the analysis of dynamic response of visco-elastic structures containing non-smooth contactable interfaces. In the method, a two-level algorithm is employed for dealing with a nonlinear boundary condition caused by the dynamic contact of interfaces. At the first level, an explicit method is adopted to calculate nodal displacements of global viscoelastic system without considering the effect of dynamic contact of interfaces and at the second level, by introducing contact conditions of interfaces, a group of equations of lower order is derived to calculate dynamic contact normal and shear forces on the interfaces. The method is convenient and efficient for the analysis of problems of dynamic contact. The accuracy of the method is of the second order and the numerical stability condition is wider than that of other explicit methods.

Paraelectric-ferroelectric interface dynamics induced by latent heat transfer and irreversibility of ferroelectric phase transitions

The temperature gradients that arise in the paraelectric-ferroelectric interface dynamics induced by the latent heat transfer are studied from the point of view that a ferroelectric phase transition is a stationary, thermal-electric coupled transport process. The local entropy production is derived for a ferroelectric phase transition system from the Gibbs equation. Three types of regions in the system are described well by using the Onsager relations and the principle of minimum entropy production. The theoretical results coincides with the experimental ones.

Influence of interface crack on dynamic characteristics of CRTSⅢslab ballastless track on bridge

The damage of the self-compacting concrete in CRTSⅢslab ballastless track on bridge will lead to a partial void of the track slab,which will affect the comfort and safety of the train and the durability of the track slab and bridge structure.In order to study the impact of the interface crack on the dynamic response of CRTSⅢballastless track system on bridge,based on the principle of multi-body dynamics theory and ANSYS+SIMPACK co-simulation,the spatial model of vehicle-track-bridge integration considering the longitudinal stiffness of supports,the track structure and interlayer contact characteristics were established.The dynamic characteristics of the system under different conditions of the width,length and position of the interface crack were analysed,and the limited values of the length and width of the cracks at the track slab edge were proposed.The results show that when the self-compacting concrete does not completely void along the transverse direction of the track slab,the crack has little effect on the dynamic characteristics of the vehicle-track-bridge system.However,when the self-compacting concrete is completely hollowed out along the transverse direction of the track slab,the dynamic amplitudes of the system increase.When the crack length is 1.6 m,the wheel load reduction rate reaches 0.769,which exceeds the limit value and threatens the safety of train operation.The vertical acceleration of the track slab increases by 250.1%,which affects the service life of the track system under the train speed of 200 km/h.

A STUDY OF DYNAMIC CAUSTICS AROUND RUNNING INTERFACE CRACK TIP

Based on the first invariant of stress singular field in the vicinity of running tip of an interface crack, mapping equations of the caustic curve on the reference plane and the initial curve on the specimen plane are developed. The dynamic caustics are analyzed for the crack propagating along the interface between two bonded dissimilar materials. The variation of the caustic configurations is shown with the velocity change of the running crack and the ratio change of the stress intensity factors. Two characteristic dimensions are proposed that are not only practically measurable from optical caustic contours but also suitable to represent the behavior of transient caustics.

The dynamic stress intensity factor analysis of adhesively bonded material interface crack with damage under shear loading

This paper studies the dynamic stress intensity factor （DSIF） at the interface in an adhesive joint under shear loading. Material damage is considered. By introducing the dislocation density function and using the integral transform, the problem is reduced to algebraic equations and can be solved with the collocation dots method in the Laplace domain. Time response of DSIF is calculated with the inverse Laplace integral transform. The results show that the mode Ⅱ DSIF increases with the shear relaxation parameter, shear module and Poisson ratio, while decreases with the swell relaxation parameter. Damage shielding only occurs at the initial stage of crack propagation. The singular index of crack tip is -0.5 and independent on the material parameters, damage conditions of materials, and time. The oscillatory index is controlled by viscoelastic material parameters.

β-Diketones at Water/Supercritical CO2 Interface： A Molecular Dynamics Simulation

The structural and dynamical properties of hexafluoroacetylacetone(HFA) and acetylacetone(AA) at the water/supercritical CO2(Sc-CO2) interface at 20 MPa and 318.15 K are investigated by molecular dynamics simulations.The TIP3P potential is used for water and the EPM2 model is for CO2.The water phase and SC-CO2 phase form a distinct immiscible liquid-liquid interface.The two chelating molecules show interfacial preference.Comparatively,the AA molecules show somewhat more preference for interfacial region,whereas the HFA molecules are preferably near the Sc-CO2 phase.The orientational distribution of the β-diketone molecules and the radial distribution functions between β-diketones and solvents are obtained in order to study the microscopic structural properties of the β-diketones at the water-SC-CO2 interface.It is found that the translational diffusion and rotational diffusion of HFA and AA are obviously anisotropic and decrease as the β-diketone molecules approach the interface.The anisotropic dynamic behavior for the solute molecules is related to the corresponding structural properties.

Prediction of curved oil–water interface in horizontal pipes using modified model with dynamic contact angle

In this study,interface shapes of horizontal oil–water two-phase flow are predicted by using Young-Laplace equation model and minimum energy model.Meanwhile,the interface shapes of horizontal oil–water twophase flow in a 20 mm inner diameter pipe are measured by a novel conductance parallel-wire array probe(CPAP).It is found that,for flow conditions with low water holdup,there is a large deviation between the model-predicted interface shape and the experimentally measured one.Since the variation of pipe wetting characteristics in the process of fluid flow can lead to the changes of the contact angle between the fluid and the pipe wall,the models mentioned above are modified by considering dynamic contact angle.The results indicate that the interface shapes predicted by the modified models present a good consistence with the ones measured by CPAP.

Role of the porphyrins and demulsifiers in the aggregation process of asphaltenes at water/oil interfaces under desalting conditions:a molecular dynamics study

Breaking water-in-oil emulsions during the refining of crude oils is an important step before any upgrading process is started.Asphaltene molecules are incriminated as playing an important role in this phenomenon.Unraveling the mechanisms behind the affinity between them and water is a key step to understand how to break these emulsions more easily and require lower amounts of demulsifiers.Choosing which demulsifier molecule(s)to use is also primordial,but to do so rationally,one needs to know which are the molecular interactions in place between asphaltenes,porphyrins and water so that demulsifiers are chosen to destabilize a specific physical–chemical interaction.In this paper,we study the interactions arising between asphaltenes and porphyrins and six different molecules potentially displaying a demulsification action in the presence of water/oil interfaces.We demonstrate that the ionic demulsifier molecules present an interesting potential to either interact strongly with water,replacing asphaltenes in this interaction,or to interact with the active sites of asphaltenes,deactivating them and avoiding any asphaltenic interfacial activity.Finally,we also found that although asphaltenes do not migrate spontaneously toward the water/oil interfaces,porphyrins do so rather easily.This indicates that porphyrins do have an important activity at the water/oil interface.

Influence of interface morphology on dynamic behavior and energy dissipation of bi-material discs

To investigate the dynamic behavior and energy dissipation of the rock−concrete interface,dynamic splitting tests on bi-material discs were conducted by using the split Hopkinson pressure bar.The test results reveal that with the change of the interface inclination angles(θ),the influence of interface groove width on the bearing capacity of specimens also varies.Whenθincreases from 0°to 30°,the bearing capacity of the specimen increases first and then decreases with the rise of the interface groove width;the optimal groove width on the rock surface in this range of interface inclination angles is 5 mm.Whenθincreases from 45°to 90°,the bearing capacity of the specimen has no obvious change.Moreover,whenθincreases from 0°to 45°,the dissipated energy of the specimens rises obviously at first and then tends to be stable as the width of the interface groove increases.

Influence of construction interfaces on dynamic characteristics of roller compacted concrete dams

To study the influence of construction interfaces on dynamic characteristics of roller compacted concrete dams(RCCDs),mechanical properties of construction interfaces are firstly analyzed. Then, the viscous-spring artificial boundary(VSAB) is adopted to simulate the radiation damping of their infinite foundations, and based on the Marc software, a simplified seismic motion input method is presented by the equivalent nodal loads. Finally, based on the practical engineering of a RCC gravity dam, effects of radiation damping and construction interfaces on the dynamic characteristics of dams are investigated in detail. Analysis results show that dynamic response of the RCC gravity dam significantly reduces about 25% when the radiation damping of infinite foundation is considered. Hot interfaces and the normal cold interfaces have little influence on the dynamic response of the RCC gravity dam.However, nonlinear fracture along the cold interfaces at the dam heel will occur under the designed earthquake if the cold interfaces are combined poorly. Therefore, to avoid the fractures along the construction interfaces under the potential super earthquakes,combination quality of the RCC layers should be significantly ensured.