Molecular Dynamics, Diffusion Coefficients and Activation Energy of the Electrolyte (Anode) in Lithium (Li and Li+), Sodium (Na and Na+) and Potassium (K and K+)

This work is a simulation modelling with the LAMMPS calculation code of an electrode based on alkali metals (lithium, sodium and potassium) using the MEAM potential. For different multiplicities, two models were studied;with and without gap. In this work, we present the structural, physical and chemical properties of the lithium, sodium and potassium electrodes. For the structural properties, the cohesive energy and the mesh parameters were calculated, revealing that, whatever the chemical element selected, the compact hexagonal hcp structure is the most stable, followed by the face-centred cubic CFC structure, and finally the BCC structure. The most stable structure is lithium, with a cohesion energy of -6570 eV, and the lowest bcc-hcp transition energy of -0.553 eV/atom, followed by sodium. For physical properties, kinetic and potential energies were calculated for each of the sectioned chemical elements, with lithium achieving the highest value. Finally, for the chemical properties, we studied the diffusion coefficient and the activation energy. Only potassium followed an opposite order to the other two, with the quantities with lacunae being greater than those without lacunae, whatever the multiplicity. The order of magnitude of the diffusion coefficients is given by the relationship DLi > DNa > Dk for the multiplicity 6*6*6, while for the activation energy the order is reversed.

Determination of Natural Logarithm of Diffusion Coefficient and Activation Energy of Thin Layer Drying Process of Ginger Rhizome Slices

This study is an extension of the previous work done with ARS-680 Environmental Chamber. Drying is a complex operation that demands much energy and time. Drying is essentially important for preservation of ginger rhizome. Drying of ginger was modeled, and then the effective diffusion coefficient and activation energy were determined. For this purpose, the experiments were done at six levels of varied temperatures: 10°C, 20°C, 30°C, 40°C, 50°C and 60°C. The values of effective diffusion coefficients obtained in this work for the variously treated ginger rhizomes closely agreed with the average effective diffusion coefficients of other notable authors who determined the drying kinetics and convective heat transfer coefficients of ginger slices.

Effect of Size and Initial Water Content on the Effective Diffusion Coefficient during Convective Drying of Sweet Potato Cut into Cubic and Cylindrical Shapes

In this article, we investigated the influence of size and initial water content on the effective diffusion coefficient of sweet potatoes samples cut into cubic and cylindrical shapes. The sizes of the cubic samples are 0.5, 1, 1.5, 1.75, 2, 2.5 and 3 cm edge with a respective initial water content of 2.7, 3.76, 3.48, 2.68, 3.28, 2.17 and 2.29 kg/kgms. For cylindrical samples, the radius is set at 0.5 cm and sample heights are 1, 1.5, 2, 2.5, 3, 3.5 and 4 cm with respective water contents of 2.2, 3.19, 2.85, 2.1, 2.17, 2.39 and 2.03 kg/kgms. The effective diffusion coefficients of cubic samples are of the order of 10−10 and 10−9 m2∙s−1 grew with sample edge. As for the cylindrical samples, the effective diffusion coefficients were of the order of 10−9 m2∙s−1 and there was no linear correlation between cylinder height and their effective diffusion coefficient. As for the examination of the initial water content on the effective diffusion coefficient, it turned out that the initial water content had no influence on the effective diffusion coefficient of the sweet potato samples.

Vertical Diffusion Coefficient with Stratification Effect for Silty Sediment Suspension Under Waves

To analyze previous experimental data of suspended sediment concentration for silty sediment with different sediment particle sizes due to waves, a new stratification correction coefficient is presented. The suspended sediment concentration gradient and sediment particle diameter are selected as parameters. Furthermore, a diffusion coefficient model with a stratification effect over the whole water depth for silty sediment suspension under waves is developed. The comparison between the suspended sediment concentration calculated by the presented model and several groups of experimental data shows that the model can reasonably reflect the vertical distribution of silty sediment suspension.The stratification effect calculated by the present model decreases with an increase in the sediment particle diameter,which indicates that the model can be extended to describe the suspended sediment concentration of fine to medium sand when the near-bottom sediment concentration is not very high. Although the original model needs to be iteratively solved, the approximate method without iteration is recommended for applications when the near bottom sediment concentration is between 10 and 20 kg/m~3 due to the small difference between the non-iterative and iterative solution for near bed layer suspended sediment concentration, which plays a major role in sediment transport.

基于Stable Diffusion的虚拟人形象预设计的应用与研究

对当前AIGC在虚拟形象预设计方面的现状及影响进行了分析和探讨。以Stable Diffusion为例,详细介绍了工程构建和实现,对相关模块的作用、运行环境、使用方法及其指令等多个方面进行了综合叙述、分析和探讨,针对使用不同采样方法、不同采样参数及不同训练模型生成图片效果的优劣进行了说明及展示。随后,通过项目实例,完整地展示了人物形象预设计的过程。最后,对AIGC等新技术可能带来的社会影响进行了预测和总结。

ANALYSIS AND DISCRETIZATION FOR AN OPTIMAL CONTROL PROBLEM OF A VARIABLE-COEFFICIENT RIESZ-FRACTIONAL DIFFUSION EQUATION WITH POINTWISE CONTROL CONSTRAINTS

We present a mathematical and numerical study for a pointwise optimal control problem governed by a variable-coefficient Riesz-fractional diffusion equation.Due to the impact of the variable diffusivity coefficient,existing regularity results for their constantcoefficient counterparts do not apply,while the bilinear forms of the state(adjoint)equation may lose the coercivity that is critical in error estimates of the finite element method.We reformulate the state equation as an equivalent constant-coefficient fractional diffusion equation with the addition of a variable-coefficient low-order fractional advection term.First order optimality conditions are accordingly derived and the smoothing properties of the solutions are analyzed by,e.g.,interpolation estimates.The weak coercivity of the resulting bilinear forms are proven via the Garding inequality,based on which we prove the optimal-order convergence estimates of the finite element method for the(adjoint)state variable and the control variable.Numerical experiments substantiate the theoretical predictions.

Unveiling the Re,Cr,and I diffusion in saturated compacted bentonite using machine-learning methods

The safety assessment of high-level radioactive waste repositories requires a high predictive accuracy for radionuclide diffusion and a comprehensive understanding of the diffusion mechanism.In this study,a through-diffusion method and six machine-learning methods were employed to investigate the diffusion of ReO_(4)^(−),HCrO_(4)^(−),and I−in saturated compacted bentonite under different salinities and compacted dry densities.The machine-learning models were trained using two datasets.One dataset contained six input features and 293 instances obtained from the diffusion database system of the Japan Atomic Energy Agency(JAEA-DDB)and 15 publications.The other dataset,comprising 15,000 pseudo-instances,was produced using a multi-porosity model and contained eight input features.The results indicate that the former dataset yielded a higher predictive accuracy than the latter.Light gradient-boosting exhibited a higher prediction accuracy(R2=0.92)and lower error(MSE=0.01)than the other machine-learning algorithms.In addition,Shapley Additive Explanations,Feature Importance,and Partial Dependence Plot analysis results indicate that the rock capacity factor and compacted dry density had the two most significant effects on predicting the effective diffusion coefficient,thereby offering valuable insights.

Diffusion Equations of the Electric Charges and Magnetic Flux

Innovative definitions of the electric and magnetic diffusivities through conducting mediums and innovative diffusion equations of the electric charges and magnetic flux are verified in this article. Such innovations depend on the analogy of the governing laws of diffusion of the thermal, electrical, and magnetic energies and newly defined natures of the electric charges and magnetic flux as energy, or as electromagnetic waves, that have electric and magnetic potentials. The introduced diffusion equations of the electric charges and magnetic flux involve Laplacian operator and the introduced diffusivities. Both equations are applied to determine the electric and magnetic fields in conductors as the heat diffusion equation which is applied to determine the thermal field in steady and unsteady heat diffusion conditions. The use of electric networks for experimental modeling of thermal networks represents sufficient proof of similarity of the diffusion equations of both fields. By analysis of the diffusion phenomena of the three considered modes of energy transfer;the rates of flow of these energies are found to be directly proportional to the gradient of their volumetric concentration, or density, and the proportionality constants in such relations are the diffusivity of each energy. Such analysis leads also to find proportionality relations between the potentials of such energies and their volumetric concentrations. Validity of the introduced diffusion equations is verified by correspondence their solutions to the measurement results of the electric and magnetic fields in microwave ovens.

Erratum to:Unraveling engineering disturbance effects on deformation in red-bed mudstone railway cuttings:incorporating crack-facilitated moisture diffusion

Erratum to:J.Mt.Sci.(2024)21(5):1663-1682 https://doi.org/10.1007/s11629-023-8561-0 During the production process,the first author’s name was wrongly written as“Rang Huang”in the metadata.The correct name for the first author is“Kang Huang”.The first author’s name in the fulltext pdf is correct.

3D robust anisotropic diffusion filtering algorithm for sparse view neutron computed tomography 3D image reconstruction

The most critical part of a neutron computed tomography(NCT) system is the image processing algorithm,which directly affects the quality and speed of the reconstructed images.Various types of noise in the system can degrade the quality of the reconstructed images.Therefore,to improve the quality of the reconstructed images of NCT systems,efficient image processing algorithms must be used.The anisotropic diffusion filtering(ADF) algorithm can not only effectively suppress the noise in the projection data,but also preserve the image edge structure information by reducing the diffusion at the image edges.Therefore,we propose the application of the ADF algorithm for NCT image reconstruction.To compare the performance of different algorithms in NCT systems,we reconstructed images using the ordered subset simultaneous algebraic reconstruction technique(OS-SART) algorithm with different regular terms as image processing algorithms.In the iterative reconstruction,we selected two image processing algorithms,the Total Variation and split Bregman solved total variation algorithms,for comparison with the performance of the ADF algorithm.Additionally,the filtered back-projection algorithm was used for comparison with an iterative algorithm.By reconstructing the projection data of the numerical and clock models,we compared and analyzed the effects of each algorithm applied in the NCT system.Based on the reconstruction results,OS-SART-ADF outperformed the other algorithms in terms of denoising,preserving the edge structure,and suppressing artifacts.For example,when the 3D Shepp–Logan was reconstructed at 25 views,the root mean square error of OS-SART-ADF was the smallest among the four iterative algorithms,at only 0.0292.The universal quality index,mean structural similarity,and correlation coefficient of the reconstructed image were the largest among all algorithms,with values of 0.9877,0.9878,and 0.9887,respectively.

ON MONOTONE TRAVELING WAVES FOR NICHOLSON'S BLOWFLIES EQUATION WITH DEGENERATE p-LAPLACIAN DIFFUSION

We study the existence and stability of monotone traveling wave solutions of Nicholson's blowflies equation with degenerate p-Laplacian diffusion.We prove the existence and nonexistence of non-decreasing smooth traveling wave solutions by phase plane analysis methods.Moreover,we show the existence and regularity of an original solution via a compactness analysis.Finally,we prove the stability and exponential convergence rate of traveling waves by an approximated weighted energy method.

Shape and diffusion instabilities of two non-spherical gas bubbles under ultrasonic conditions

Ultrasonic cavitation involves dynamic oscillation processes induced by small bubbles in a liquid under the influence of ultrasonic waves. This study focuses on the investigation of shape and diffusion instabilities of two bubbles formed during cavitation. The derived equations for two non-spherical gas bubbles, based on perturbation theory and the Bernoulli equation, enable the analysis of their shape instability. Numerical simulations, utilizing the modified Keller–Miksis equation,are performed to examine the shape and diffusion instabilities. Three types of shape instabilities, namely, Rayleigh–Taylor,Rebound, and parametric instabilities, are observed. The results highlight the influence of initial radius, distance, and perturbation parameter on the shape and diffusion instabilities, as evidenced by the R_0–P_a phase diagram and the variation pattern of the equilibrium curve. This research contributes to the understanding of multiple bubble instability characteristics, which has important theoretical implications for future research in the field. Specifically, it underscores the significance of initial bubble parameters, driving pressure, and relative gas concentration in determining the shape and diffusive equilibrium instabilities of non-spherical bubbles.

Tuning the diffusion constant to optimize the readout of positional information of spatial concentration patterns

Positional information encoded in spatial concentration patterns is crucial for the development of multicellular organisms.However,it is still unclear how such information is affected by the physically dissipative diffusion process.Here we study one-dimensional patterning systems with analytical derivation and numerical simulations.We find that the diffusion constant of the patterning molecules exhibits a nonmonotonic effect on the readout of the positional information from the concentration patterns.Specifically,there exists an optimal diffusion constant that maximizes the positional information.Moreover,we find that the energy dissipation due to the physical diffusion imposes a fundamental upper limit on the positional information.

Diffusion and reaction mechanism of limestone and quartz in fluxed iron ore pellet roasting process

The increase to the proportion of fluxed pellets in the blast furnace burden is a useful way to reduce the carbon emissions in the ironmaking process.In this study,the interaction between calcium carbonate and iron ore powder and the mineralization mechanism of fluxed iron ore pellet in the roasting process were investigated through diffusion couple experiments.Scanning electron microscopy with energy dispersive spectroscopy was used to study the elements’diffusion and phase transformation during the roasting process.The results indicated that limestone decomposed into calcium oxide,and magnetite was oxidized to hematite at the early stage of preheating.With the increase in roasting temperature,the diffusion rate of Fe and Ca was obviously accelerated,while the diffusion rate of Si was relatively slow.The order of magnitude of interdiffusion coefficient of Fe_(2)O_(3)-CaO diffusion couple was 10^(−10) m^(2)·s^(−1) at a roasting temperature of 1200℃for 9 h.Ca_(2)Fe_(2)O_(5) was the initial product in the Fe_(2)O_(3)-CaO-SiO_(2) diffusion interface,and then Ca_(2)Fe_(2)O_(5) continued to react with Fe_(2)O_(3) to form CaFe_(2)O_(4).With the expansion of the diffusion region,the sillico-ferrite of calcium liquid phase was produced due to the melting of SiO_(2) into CaFe_(2)O_(4),which can strengthen the consolidation of fluxed pellets.Furthermore,andradite would be formed around a small part of quartz particles,which is also conducive to the consolidation of fluxed pellets.In addition,the principle diagram of limestone and quartz diffusion reaction in the process of fluxed pellet roasting was discussed.

MD Simulation of Diffusion Behaviors in Collision Welding Processes of Al-Cu, Al-Al, Cu-Cu

To investigate the effects of material combinations and velocity conditions on atomic diffusion behavior near collision interfaces,this study simulates the atomic diffusion behavior near collision interfaces in Cu-Al,Al-Al and Cu-Cu combinations fabricated through collision welding using molecular dynamic(MD)simulation.The atomic diffusion behaviors are compared between similar metal combinations(Al-Al,Cu-Cu)and dissimilar metal combinations(Al-Cu).By combining the simulation results and classical diffusion theory,the diffusion coefficients for similar and dissimilar metal material combinations under different velocity conditions are obtained.The effects of material combinations and collision velocity on diffusion behaviors are also discussed.The diffusion behaviors of dissimilar material combinations strongly depend on the transverse velocity,whereas those of the similar material combinations are more dependent on the longitudinal velocity.These findings can provide guidance for optimizing welding parameters.

Unraveling engineering disturbance effects on deformation in red-bed mudstone railway cuttings:incorporating crack-facilitated moisture diffusion

Red-bed mudstone, prevalent in southwest China, poses a formidable challenge due to its hydrophilic clay minerals, resulting in expansion, deformation, and cracking upon exposure to moisture. This study addresses uplift deformation disasters in high-speed railways by employing a moisture diffusion-deformation-fracture coupling model based on the finite-discrete element method(FDEM). The model integrates the influence of cracks on moisture diffusion. The investigation into various excavation depths reveals a direct correlation between depth and the formation of tensile cracks at the bottom of the railway cutting. These cracks expedite moisture migration, significantly impacting the temporal and spatial evolution of the moisture field. Additionally, crack expansion dominates hygroscopic deformation, with the lateral coordinate of the crack zone determining peak vertical displacement. Furthermore, key factors influencing deformation in railway cuttings, including the swelling factor and initial moisture content at the bottom of the cutting, are explored. The number of tensile and shear cracks increases with greater excavation depth, particularly concerning shear cracks. Higher swelling factors and initial moisture contents result in an increased total number of cracks, predominantly shear cracks. Numerical calculations provide valuable insights, offering a scientific foundation and directional guidance for the precise prevention, control, prediction, and comprehensive treatment of mudstone-related issues in high-speed railways.

Dynamics of information diffusion and disease transmission in time-varying multiplex networks with asymmetric activity levels

While the interaction between information and disease in static networks has been extensively investigated,many studies have ignored the characteristics of network evolution.In this study,we construct a new two-layer coupling model to explore the interactions between information and disease.The upper layer describes the diffusion of disease-related information,and the lower layer represents the disease transmission.We then use power-law distributions to examine the influence of asymmetric activity levels on dynamic propagation,revealing a mapping relationship characterizing the interconnected propagation of information and diseases among partial nodes within the network.Subsequently,we derive the disease outbreak threshold by using the microscopic Markov-chain approach(MMCA).Finally,we perform extensive Monte Carlo(MC)numerical simulations to verify the accuracy of our theoretical results.Our findings indicate that the activity levels of individuals in the disease transmission layer have a more significant influence on disease transmission compared with the individual activity levels in the information diffusion layer.Moreover,reducing the damping factor can delay disease outbreaks and suppress disease transmission,while improving individual quarantine measures can contribute positively to disease control.This study provides valuable insights into policymakers for developing outbreak prevention and control strategies.

Numerical Simulation of Turbulent Diffusion Flames of a Biogas Enriched with Hydrogen

Any biogas produced by the anaerobic fermentation of organic materials has the advantage of being an environmentally friendly biofuel.Nevertheless,the relatively low calorific value of such gases makes their effective utilization in practical applications relatively difficult.The present study considers the addition of hydrogen as a potential solution to mitigate this issue.In particular,the properties of turbulent diffusion jet flames and the related pollutant emissions are investigated numerically for different operating pressures.The related numerical simulations are conducted by solving the RANS equations in the frame of the Reynolds Stress Model in combination with the flamelet approach.Radiation effects are also taken into account and the combustion kinetics are described via the GRI-Mech 3.0 reaction model.The considered hydrogen fuel enrichment spans the range from 0%to 50%in terms of volume.Pressure varies between 1 and 10 atm.The results show that both hydrogen addition and pressure increase lead to an improvement in terms of mixing quality and have a significant effect on flame temperature and height.They also reduce CO_(2) emissions but increase NOx production.Prompt NO is shown to be the predominant NO formation mechanism.

Influence of water coupling coefficient on the blasting effect of red sandstone specimens

This study investigates the impact of different water coupling coefficients on the blasting effect of red sandstone.The analysis is based on the theories of detonation wave and elastic wave,focusing on the variation in wall pressure of the blasting holes.Using DDNP explosive as the explosive load,blasting tests were conducted on red sandstone specimens with four different water coupling coefficients:1.20,1.33,1.50,and 2.00.The study examines the morphologies of the rock specimens after blasting under these different water coupling coefficients.Additionally,the fractal dimensions of the surface cracks resulting from the blasting were calculated to provide a quantitative evaluation of the extent of rock damage.CT scanning and 3D reconstruction were performed on the post-blasting specimens to visually depict the extent of damage and fractures within the rock.Additionally,the volume fractal dimension and damage degree of the post-blasting specimens are calculated.The findings are then combined with numerical simulation to facilitate auxiliary analysis.The results demonstrate that an increase in the water coupling coefficient leads to a reduction in the peak pressure on the hole wall and the crushing zone,enabling more of the explosion energy to be utilized for crack propagation following the explosion.The specimens exhibited distinct failure patterns,resulting in corresponding changes in fractal dimensions.The simulated pore wall pressure–time curve validated the derived theoretical results,whereas the stress cloud map and explosion energy-time curve demonstrated the buffering effect of the water medium.As the water coupling coefficient increases,the buffering effect of the water medium becomes increasingly prominent.

Analytical evaluation of steady-state solute distribution in through- diffusion and membrane behavior test under non-perfectly flushing boundary conditions

The through-diffusion and membrane behavior testing procedure using a closed-system apparatus has been widely used for concurrent measurement of diffusion and membrane efficiency coefficients of low-permeability clay-based barrier materials.However,the common assumption of perfectly flushing conditions at the specimen boundaries could induce errors in analyses of the diffusion coefficients and membrane efficiencies.In this study,an innovative pseudo three-dimensional(3D)analytical method was proposed to evaluate solute distribution along the boundary surfaces of the soil-porous disks system,considering the non-perfectly flushing conditions.The results were consistent with numerical models under two scenarios considering different inflow/outflow positions.The proposed model has been demonstrated to be an accurate and reliable method to estimate solute distributions along the bound-aries.The calculated membrane efficiency coefficient and diffusion coefficient based on the proposed analytical method are more accurate,resulting in up to 50%less relative error than the traditional approach that adopts the arithmetic mean value of the influent and effluent concentrations.The retar-dation factor of the clay specimen also can be calculated with a revised cumulative mass approach.Finally,the simulated transient solute transport matched with experimental data from a multi-stage through-diffusion and membrane behavior test,validating the accuracy of the proposed method.