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.

An interface shear damage model of chromium coating/steel substrate under thermal erosion load

The Cr-plated coating inside a gun barrel can effectively improve the barrel’s erosion resistance and thus increase the service life.However,due to the cyclic thermal load caused by high-temperature gunpowder,micro-element damage tends to occur within the Cr coating/steel substrate interface,leading to a gradual deterioration in macro-mechanical properties for the material in the related region.In order to mimic this cyclic thermal load and,thereby,study the thermal erosion behavior of the Cr coating on the barrel’s inner wall,a laser emitter is utilized in the current study.With the help of in-situ tensile test and finite element simulation results,a shear stress distribution law of the Cr coating/steel substrate and a change law of the interface ultimate shear strength are identified.Studies have shown that the Cr coating/steel substrate interface’s ultimate shear strength has a significant weakening effect due to increasing temperature.In this study,the interfacial ultimate shear strength decreases from 2.57 GPa(no erosion)to 1.02 GPa(laser power is 160 W).The data from this experiment is employed to establish a Cr coating/steel substrate interface shear damage model.And this model is used to predict the flaking process of Cr coating by finite element method.The simulation results show that the increase of coating crack spacing and coating thickness will increase the service life of gun barrel.

Development and application of an interface constitutive model for fully grouted rock-bolts and cable-bolts

This paper proposes a new interface constitutive model for fully grouted rock-bolts and cable-bolts based on pull-out test results.A database was created combining published experimental data with in-house tests.By means of a comprehensive framework,a Coulomb-type failure criterion accounting for friction mobilization was defined.During the elastic phase,in which the interface joint is not yet created,the proposed model provides zero radial displacement,and once the interface joint is created,interface dilatancy is modeled using a non-associated plastic potential inspired from the behavior of rock joints.The results predicted by the proposed model are in good agreement with experimental results.The model has been implemented in a finite element method(FEM)code and numerical simulations have been performed at the elementary and the structural scales.The results obtained provide confidence in the ability of the new model to assist in the design and optimization of bolting patterns.

Microwave absorption and bandwidth study of Y_(2)Co_(17)rare earth soft magnetic alloy with easy-plane anisotropy

The easy-plane anisotropy of the Y_(2)Co_(17)rare earth soft magnetic alloy has high saturation magnetization and operating frequency,and good impedance matching.Therefore,it is expected to become a kind of high-performance microwave absorbing material.In this paper,Y_(2)Co_(17)alloy was prepared by a reduction-diffusion method,and its micropowder was prepared as polyurethane(PU)based composite absorbing materials(Y_(2)Co_(17)/PU composites).The microwave properties of composites with different volume fractions were calculated.The composites showed outstanding absorption characteristics in the range of 20-30 vol%,and the minimum reflection loss(RL)was less than-50 d B.When the volume fraction was25%,the effective absorption bandwidth could cover the X-band at a thickness of 1.5 mm,and the Ku-band at a thickness of1.08 mm.The absorption mechanism was analyzed by the interface reflection model.The RL absorption peak bandwidth mechanism was discussed by using the amplitude relation and calculating the effective absorption bandwidth at different thicknesses.The effective absorption bandwidth values were in good agreement with the theoretical expectation.

Nonlinear elastic model for compacted clay concrete interface

In this paper,a nonlinear elastic model was developed to simulate the behavior of compacted clay concrete interface(CCCI)based on the principle of transition mechanism failure(TMF).A number of simple shear tests were conducted on CCCI to demonstrate different failure mechanisms;i.e.,sliding failure and deformation failure.The clay soil used in the test was collected from the"Shuang Jang Kou"earth rockfill dam project.It was found that the behavior of the interface depends on the critical water contents by which two failure mechanisms can be recognized.Mathematical relations were proposed between the shear at failure and water content in addition to the transition mechanism indicator.The mathematical relations were then incorporated into the interface model.The performance of the model is verified with the experimental results.The verification shows that the proposed model is capable of predicting the interface shear stress versus the total shear displacement very well.

Behavior of compacted clay-concrete interface

Tests of interface between compacted clay and concrete were conducted systematically using interface simple shear test apparatus.The samples,having same dry density with different water content ratio,were prepared.Two types of concrete with different surface roughness,i.e.,relatively smooth and relatively rough surface roughness,were also prepared.The main objectives of this paper are to show the effect of water content,normal stress and rough surface on the shear stress-shear displacement relationship of clay-concrete interface.The following were concluded in this study:1)the interface shear sliding dominates the interface shear displacement behavior for both cases of relatively rough and smooth concrete surface except when the clay water content is greater than 16%for the case of rough concrete surface where the shear failure occurs in the body of the clay sample;2)the results of interface shear strength obtained by direct shear test were different from that of simple shear test for the case of rough concrete surface;3)two types of interface failure mechanism may change each other with different water content ratio;4)the interface shear strength increases with increasing water content ratio especially for the case of clay-rough concrete surface interface.

Simulation of flows with moving contact lines on a dual-resolution Cartesian grid using a diffuse-interface immersed-boundary method

In this paper, we investigate flows with moving contact lines on curved solid walls on a dual-resolution grid using a diffuse-interface immersed-boundary(DIIB) method. The dual-resolution grid, on which the flows are solved on a coarse mesh while the interface is resolved on a fine mesh, was shown to significantly improve the computational efficiency when simulating multiphase flows. On the other hand, the DIIB method is able to resolve dynamic wetting on curved substrates on a Cartesian grid, but it usually requires a mesh of high resolution in the vicinity of a moving contact line to resolve the local flow. In the present study, we couple the DIIB method with the dual-resolution grid, to improve the interface resolution for flows with moving contact lines on curved solid walls at an affordable cost. The dynamic behavior of moving contact lines is validated by studying drop spreading, and the numerical results suggest that the effective slip length λ_n can be approximated by 1.9Cn, where Cn is a dimensionless measure of the thickness of the diffuse interface. We also apply the method to drop impact onto a convex substrate, and the results on the dual-resolution grid are in good agreement with those on a single-resolution grid. It shows that the axisymmetric simulations using the DIIB method on the dual-resolution grid saves nearly 60% of the computational time compared with that on a single-resolution grid.

Retrieving Topological Information of Implicitly Represented Diffuse Interfaces with Adaptive Finite Element Discretization

We consider the finite element based computation of topological quantities of implicitly represented surfaces within a diffuse interface framework.Utilizing an adaptive finite element implementation with effective gradient recovery techniques,we discuss how the Euler number can be accurately computed directly from the numerically solved phase field functions or order parameters.Numerical examples and applications to the topological analysis of point clouds are also presented.

Multiphysic Two-Phase Flow Lattice Boltzmann:Droplets with Realistic Representation of the Interface

Free energy lattice Boltzmann methods are well suited for the simulation of two phase flow problems.The model for the interface is based on well understood physical grounds.In most cases a numerical interface is used instead of the physical one because of lattice resolution limitations.In this paper we present a framework where we can both follow the droplet behavior in a coarse scale and solve the interface in a fine scale simultaneously.We apply the method for the simulation of a droplet using an interface to diameter size ratio of 1 to 280.In a second simulation,a small droplet coalesces with a 42 times larger droplet producing on it only a small capillary wave that propagates and dissipates.

Global sensitivity and uncertainty analysis of the VIP ecosystem model with an expanded soil nitrogen module for winter wheat-summer maize rotation system in the North China Plain

Accurately simulating the soil nitrogen(N)cycle is crucial for assessing food security and resource utilization efficiency.The accuracy of model predictions relies heavily on model parameterization.The sensitivity and uncertainty of the simulations of soil N cycle of winter wheat-summer maize rotation system in the North China Plain(NCP)to the parameters were analyzed.First,the N module in the Vegetation Interface Processes(VIP)model was expanded to capture the dynamics of soil N cycle calibrated with field measurements in three ecological stations from 2000 to 2015.Second,the Morris and Sobol algorithms were adopted to identify the sensitive parameters that impact soil nitrate stock,denitrification rate,and ammonia volatilization rate.Finally,the shuffled complex evolution developed at the University of Arizona(SCE-UA)algorithm was used to optimize the selected sensitive parameters to improve prediction accuracy.The results showed that the sensitive parameters related to soil nitrate stock included the potential nitrification rate,Michaelis constant,microbial C/N ratio,and slow humus C/N ratio,the sensitive parameters related to denitrification rate were the potential denitrification rate,Michaelis constant,and N2 O production rate,and the sensitive parameters related to ammonia volatilization rate included the coefficient of ammonia volatilization exchange and potential nitrification rate.Based on the optimized parameters,prediction efficiency was notably increased with the highest coefficient of determination being approximately 0.8.Moreover,the average relative interval length at the 95% confidence level for soil nitrate stock,denitrification rate,and ammonia volatilization rate were 11.92,0.008,and 4.26,respectively,and the percentages of coverage of the measured values in the 95% confidence interval were 68%,86%,and 92%,respectively.By identifying sensitive parameters related to soil N,the expanded VIP model optimized by the SCE-UA algorithm can effectively simulate the dynamics of soil nitrate stock,denitrification rate,and ammonia volatilization rate in the NCP.

Simulating molten pool features of shipbuilding steel subjected to submerged arc welding

Submerged arc welding process has been simulated to investigate the molten pool features of EH36 shipbuilding steel.One case only involved the surface tension model,and another one involved both the surface tension model and the interface tension model.The role of interface tension during welding is revealed,and the evolution of molten pool morphology is understood by comparing the surface temperature distribution,surface tension and interface tension distribution,and the streamline of the molten pool for the two cases.When the interface tension model is disregarded,a flow conducive to the outward expansion is formed in the surface area of the molten pool,resulting in a small weld depth-to-width ratio.After applying the interface tension model,the expanding outward flow is restrained,which leads to a deep penetration morphology with a large weld depth-to-width ratio due to the inward flow governed by the Marangoni forces.The simulation results involving the interface tension model have been verified with satisfactory predictability.

Exponential Time Differencing Schemes for the Peng-Robinson Equation of State with Preservation of Maximum Bound Principle

The Peng-Robison equation of state,one of the most extensively applied equations of state in the petroleum industry and chemical engineering,has an excel-lent appearance in predicting the thermodynamic properties of a wide variety of ma-terials.It has been a great challenge on how to design numerical schemes with preser-vation of mass conservation and energy dissipation law.Based on the exponential time difference combined with the stabilizing technique and added Lagrange multi-plier enforcing the mass conservation,we develop the efficientfirst-and second-order numerical schemes with preservation of maximum bound principle(MBP)to solve the single-component two-phase diffuse interface model with Peng-Robison equation of state.Convergence analyses as well as energy stability are also proven.Several two-dimensional and three-dimensional experiments are performed to verify these theo-retical results.

An Improved Gas-Kinetic Scheme for Multimaterial Flows

The efficiency of recently developed gas-kinetic scheme for multimaterial flows is increased through the adoption of a new iteration method in the kinetic non-mixing Riemann solver and an interface sharpening reconstruction method at a cell interface.The iteration method is used to determine the velocity of fluid interface,based on the force balance between both sides due to the incidence and bounce back of particles at the interface.An improved Aitken method is proposed with a simple hybrid of the modified Aitken method(Aitken-Chen)and the Steffensen method.Numerical tests validate its efficiency with significantly less calls to the function not only for the average number but also for the maximum.The new reconstruction is based on the tangent of hyperbola for interface capturing(THINC)but applied only to the volume fraction,which is very simple to be implemented under the stratified frame-work and capable of resolving fluid interface in mixture.Furthermore,the directional splitting is adopted rather than the previous quasi-one-dimensional method.Typical numerical tests,including several watergas shock tube flows,and the shock-water cylinder interaction flow show that the improved gas-kinetic scheme can capture fluid interfaces much sharper,while preserving the advantages of the original one.