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.

Adaptive Random Effects/Coefficients Modeling

Adaptive fractional polynomial modeling of general correlated outcomes is formulated to address nonlinearity in means, variances/dispersions, and correlations. Means and variances/dispersions are modeled using generalized linear models in fixed effects/coefficients. Correlations are modeled using random effects/coefficients. Nonlinearity is addressed using power transforms of primary (untransformed) predictors. Parameter estimation is based on extended linear mixed modeling generalizing both generalized estimating equations and linear mixed modeling. Models are evaluated using likelihood cross-validation (LCV) scores and are generated adaptively using a heuristic search controlled by LCV scores. Cases covered include linear, Poisson, logistic, exponential, and discrete regression of correlated continuous, count/rate, dichotomous, positive continuous, and discrete numeric outcomes treated as normally, Poisson, Bernoulli, exponentially, and discrete numerically distributed, respectively. Example analyses are also generated for these five cases to compare adaptive random effects/coefficients modeling of correlated outcomes to previously developed adaptive modeling based on directly specified covariance structures. Adaptive random effects/coefficients modeling substantially outperforms direct covariance modeling in the linear, exponential, and discrete regression example analyses. It generates equivalent results in the logistic regression example analyses and it is substantially outperformed in the Poisson regression case. Random effects/coefficients modeling of correlated outcomes can provide substantial improvements in model selection compared to directly specified covariance modeling. However, directly specified covariance modeling can generate competitive or substantially better results in some cases while usually requiring less computation time.

Evaluation of the coefficient of lateral stress at rest of granular materials under repetitive loading conditions

Although the internal stress state of soils can be affected by repetitive loading,there are few studies evaluating the lateral stress(or K_(0))of soils under repetitive loading.This study investigates the changes in K_(0) and directional shear wave velocity(V_(s))in samples of two granular materials with different particle shapes during repetitive loading.A modified oedometer cell equipped with bender elements and a diaphragm transducer was developed to measure the variations in the lateral stress and the shear wave velocity,under repetitive loading on the loading and unloading paths.The study produced the following results:(1)Repetitive loading on the loading path resulted in an increase in the K_(0) of test samples as a function of cyclic loading number(i),and(2)Repetitive loading on the unloading path resulted in a decrease in K_(0) according to i.The shear wave velocity ratio(i.e.V_(s)(HH)/V_(s)(VH),where the first and second letters in parentheses corresponds to the directions of wave propagation and particle motion,respectively,and V and H corresponds to the vertical and horizontal directions,respectively)according to i supports the experimental observations of this study.However,when the tested material was in lightly over-consolidated state,there was an increase in K_(0) during repetitive loading,indicating that it was the initial K_(0),rather than the loading path,which is responsible for the change in K_(0).The power model can capture the variation in the K_(0) of samples according to i.Notably,the K_(0)=1 line acts as the boundary between the increase and decrease in K_(0) under repetitive loading.

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.

Thermomechanical Dynamics (TMD) and Bifurcation-Integration Solutions in Nonlinear Differential Equations with Time-Dependent Coefficients

The new independent solutions of the nonlinear differential equation with time-dependent coefficients (NDE-TC) are discussed, for the first time, by employing experimental device called a drinking bird whose simple back-and-forth motion develops into water drinking motion. The solution to a drinking bird equation of motion manifests itself the transition from thermodynamic equilibrium to nonequilibrium irreversible states. The independent solution signifying a nonequilibrium thermal state seems to be constructed as if two independent bifurcation solutions are synthesized, and so, the solution is tentatively termed as the bifurcation-integration solution. The bifurcation-integration solution expresses the transition from mechanical and thermodynamic equilibrium to a nonequilibrium irreversible state, which is explicitly shown by the nonlinear differential equation with time-dependent coefficients (NDE-TC). The analysis established a new theoretical approach to nonequilibrium irreversible states, thermomechanical dynamics (TMD). The TMD method enables one to obtain thermodynamically consistent and time-dependent progresses of thermodynamic quantities, by employing the bifurcation-integration solutions of NDE-TC. We hope that the basic properties of bifurcation-integration solutions will be studied and investigated further in mathematics, physics, chemistry and nonlinear sciences in general.

Advances in joint roughness coefficient (JRC) and its engineering applications

The joint roughness coefficient (JRC), introduced in Barton (1973) represented a new method in rock mechanics and rock engineering to deal with problems related to joint roughness and shear strength estimation. It has the advantages of its simple form, easy estimation, and explicit consideration of scale effects, which make it the most widely accepted parameter for roughness quantification since it was proposed. As a result, JRC has attracted the attention of many scholars who have developed JRC-related methods in many areas, such as geological engineering, multidisciplinary geosciences, mining mineral processing, civil engineering, environmental engineering, and water resources. Because of such a developing trend, an overview of JRC is presented here to provide a clear perspective on the concepts, methods, applications, and trends related to its extensions. This review mainly introduces the origin and connotation of JRC, JRC-related roughness measurement, JRC estimation methods, JRC-based roughness characteristics investigation, JRC-based rock joint property description, JRC's influence on rock mass properties, and JRC-based rock engineering applications. Moreover, the representativeness of the joint samples and the determination of the sampling interval for rock joint roughness measurements are discussed. In the future, the existing JRC-related methods will likely be further improved and extended in rock engineering.

Analysis of burnup performance and temperature coefficient for a small modular molten‑salt reactor started with plutonium

In a thorium-based molten salt reactor(TMSR),it is difficult to achieve the pure 232Th–^(233)U fuel cycle without sufficient^(233)U fuel supply.Therefore,the original molten salt reactor was designed to use enriched uranium or plutonium as the starting fuel.By exploiting plutonium as the starting fuel and thorium as the fertile fuel,the high-purity^(233)U produced can be separated from the spent fuel by fluorination volatilization.Therefore,the molten salt reactor started with plutonium can be designed as a^(233)U breeder with the burning plutonium extracted from a pressurized water reactor(PWR).Combining these advantages,the study of the physical properties of plutonium-activated salt reactors is attractive.This study mainly focused on the burnup performance and temperature reactivity coefficient of a small modular molten-salt reactor started with plutonium(SM-MSR-Pu).The neutron spectra,^(233)U production,plutonium incineration,minor actinide(MA)residues,and temperature reactivity coefficients for different fuel salt volume fractions(VF)and hexagon pitch(P)sizes were calculated to analyze the burnup behavior in the SM-SMR-Pu.Based on the comparative analysis results of the burn-up calculation,a lower VF and larger P size are more beneficial for improving the burnup performance.However,from a passive safety perspective,a higher fuel volume fraction and smaller hexagon pitch size are necessary to achieve a deep negative feedback coefficient.Therefore,an excellent burnup performance and a deep negative temperature feedback coefficient are incompatible,and the optimal design range is relatively narrow in the optimized design of an SM-MSR-Pu.In a comprehensive consideration,P=20 cm and VF=20%are considered to be relatively balanced design parameters.Based on the fuel off-line batching scheme,a 250 MWth SM-MSR-Pu can produce approximately 29.83 kg of ^(233)U,incinerate 98.29 kg of plutonium,and accumulate 14.70 kg of MAs per year,and the temperature reactivity coefficient can always be lower than−4.0pcm/K.

Prediction models of the ionization coefficient and ionization cross-section based on multi-layer molecular parameters

Prediction models were proposed to estimate the reduced Townsend ionization coefficient and ionization cross-section.A shape function of the reduced Townsend ionization coefficient curves was derived from the ionization collision probability model.The function had three parameters:the first ionization potential energy,A_(α),and B_(α).A_(α)and B_(α)were related to the molecule symmetry and size.The polarization of molecules could characterize the molecule symmetry.The multi-layer molecular cross-section(MMCS)was proposed to describe the contributions of electrons and molecule radius on different molecule surfaces to collisions.A prediction model of the ionization cross-section was also proposed based on Aα.The molecule parameters were calculated by the Becke3–Lee–Yang–Parr(B3LYP)method and the 6–311G**basis set.We used available data of 30 and 23 gases,respectively,to build the prediction models of reduced Townsend ionization coefficients and ionization cross-sections.The relationships between the molecular parameters Aαand Bαand the ionization cross-section were built up via nonlinear fittings.The determination coefficients R^(2)of Aα,Bα,and the ionization cross-section were 0.877,0.887,and 0.838,respectively.The results showed that the accuracy of models was positively correlated with the molecule symmetry and reduced electric field.This was mainly related to the accuracy of the MMCS model in predicting Aα.The MMCS model needed to be improved to describe the collision direction selectivity caused by the molecule asymmetry.Under a high reduced electric field,that error of Aαhad less influence on the prediction results.However,the prediction results for single atoms with high symmetry were poor.This may be due to the absolute error of the model close to single atoms’reduced Townsend ionization coefficients.The models could provide the basis for gas insulation prediction and discharge calculations,especially for symmetric molecules under a high electric field.

Determination of rock mass integrity coefficient using a non-invasive geophysical approach

Determination of rock mechanical parameters is the most important step in rock mass quality evaluation and has significant impacts on geotechnical engineering practice.Rock mass integrity coefficient(KV)is one of the most efficient parameters,which is conventionally determined from boreholes.Such approaches,however,are time-consuming and expensive,offer low data coverage of point measurements,require heavy equipment,and are hardly conducted in steep topographic sites.Hence,borehole approaches cannot assess the subsurface thoroughly for rock mass quality evaluation.Alternatively,use of geophysical methods is non-invasive,rapid and economical.The proposed geophysical approach makes useful empirical correlation between geophysical and geotechnical parameters.We evaluated the rock mass quality via integration between KV measured from the limited boreholes and inverted resistivity obtained from electrical resistivity tomography(ERT).The borehole-ERT correlation provided KV along various geophysical profiles for more detailed 2D/3D(two-/three-dimensional)mapping of rock mass quality.The subsurface was thoroughly evaluated for rock masses with different engineering qualities,including highly weathered rock,semi-weathered rock,and fresh rock.Furthermore,ERT was integrated with induced polarization(IP)to resolve the uncertainty caused by water/clay content.Our results show that the proposed method,compared with the conventional approaches,can reduce the ambiguities caused by inadequate data,and give more accurate insights into the subsurface for rock mass quality evaluation.

Remaining useful life prediction based on nonlinear random coefficient regression model with fusing failure time data

Remaining useful life(RUL) prediction is one of the most crucial elements in prognostics and health management(PHM). Aiming at the imperfect prior information, this paper proposes an RUL prediction method based on a nonlinear random coefficient regression(RCR) model with fusing failure time data.Firstly, some interesting natures of parameters estimation based on the nonlinear RCR model are given. Based on these natures,the failure time data can be fused as the prior information reasonably. Specifically, the fixed parameters are calculated by the field degradation data of the evaluated equipment and the prior information of random coefficient is estimated with fusing the failure time data of congeneric equipment. Then, the prior information of the random coefficient is updated online under the Bayesian framework, the probability density function(PDF) of the RUL with considering the limitation of the failure threshold is performed. Finally, two case studies are used for experimental verification. Compared with the traditional Bayesian method, the proposed method can effectively reduce the influence of imperfect prior information and improve the accuracy of RUL prediction.

Impacts of Surface Exchange Coefficients on Simulations of Super Typhoon Megi(2010)Using a Coupled Ocean-Atmosphere-Wave Model

In this study,the effects of surface exchange coefficients on simulations of Super Typhoon Megi(2010)are investigated using a fully coupled ocean-atmosphere-wave model.Several experiments are conducted using different parameterization schemes for the drag(C_(D))and enthalpy exchange(C_(K))coefficients.For the selected case,considering only the leveling-off of C_(D)at high wind speeds does not effectively improve the simulated typhoon track,intensity,or size.We found that increasing C_(K)monotonically with wind speed(Komori et al.,2018)yields stronger winds and deeper pressures by enhancing latent and sensible heat fluxes,but typhoon intensity remains underestimated.We propose a new higher C_(K)than that from Komori et al.(2018)based on the theory of Emanuel(1995).This approach produces a greater modeled typhoon intensity that is in good agreement with the best track data and effectively improves the track error for the simulation.Improved accuracy for modeled typhoon intensity is achieved with the new coefficient because C_(K)/C_(D)reaches the threshold of about 0.75 predicted by Emanuel(1995).The new proposed C_(K)also results in a reasonably accurate modeled sea surface temperature.However,typhoon size and surface wave height are overestimated.This finding implies that more numerical tests for tropical cyclones of different nature(such as strong,weak,dissipating,rapidly intensifying,or weakening tropical cyclones)should be studied,and more physical processes should be explored in future coupled models.

覆土浅埋滴灌玉米分阶段亏水条件下AquaCrop与Dual Crop Coefficient模型精度对比研究

近年来,西辽河流域地下水超采问题日益突出,改进灌溉技术降低农业用水可有效解决这一问题,但该技术缺乏科学的水分管理方法及适宜的理论模型。基于单阶段及多阶段亏水情形试验,对比同类农田水分模型精度,优选阶段性亏水管理辅助模型。研究设置7个玉米分阶段亏水调控处理,于2018、2019年进行田间小区试验,取得2个同类模型的本地化参数并比较其模拟精度。结果表明,AquaCrop和双作物系数模型可相近表达玉米冠层发育到最大而未开始衰减期间土壤水分的消耗过程,而对快速生长期与后期1m土层贮水量的模拟差异大。AquaCrop模型在土壤贮水量偏低时高估其实测值,其他情形正负偏差分布相对均匀,双作物系数模型多数情形低估其实测值。AquaCrop模型描述玉米各阶段蒸散量因亏水情形而变化能力优于双作物系数模型。AquaCrop模型和双作物系数模型的标准均方根误差平均值在模拟1 m土层贮水量时分别为4.494%~8.443%、6.017%~8.626%,在模拟蒸散量时分别为8.158%~9.510%、5.980%~15.022%。综合来看,AquaCrop模型表现更好,推荐作为适宜西辽河流域覆土浅埋滴灌玉米水分管理模型。研究可为该区域覆土浅埋滴灌种植玉米选出适宜的水分管理模型,理解新技术条件下玉米分阶段亏水调控机制及田间灌溉管理优化提供参考。

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.

Regulating the synergy coefficient of composite materials for alleviating self-discharge of supercapacitors

Supercapacitor is an efficient energy storage device,yet its wider application is still limited by self-discharge.Currently,various composite materials have been reported to have improved inhibition on self-discharge,while the evaluation of the synergistic effect in composite materials is challenging.Herein,pairs of intercalation type pseudocapacitive niobium oxides are pre-lithiated and coupled to construct conjugatedly configured supercapacitors,within which the cathode and anode experience identical reaction environment with single type of charge carrier,thus providing ideal platform to quantify the synergistic effect of composite materials on the self-discharge process.By using titanium dioxide as the stabilizer,we have compared how the modes of forming composite would influence the selfdischarge performance of the active composite materials with similar ratio of the constituent materials.Specifically,core@shell Nb_(2)O_(5)@TiO_(2) composite using TiO_(2) as the shell shows significantly higher synergy coefficient(μ=0.61,defined as the value that evaluates the synergistic effect between composite materials,and can be quantified using the overall performance of the composite,performance of individual component as well as the ratio of the component.) than other control group samples,which corresponds to the highest retained energy of 63% at 100 h.This work is expected to provide a general method for quantifying the synergistic effect and guide the design of composite materials with specific mode of forming the composite.

Drag Coefficient of a Non-Convex Polygonal Plate during Free Fall

Waterside creatures or aquatic organisms use a fin or web to generate a thrust force. These fins or webs have a non-convex section, referred to as a non-convex shape. We investigate the drag force acting on a non-convex plate during unsteady motion. We perform the experiment in a water tank during free fall. We fabricate the non-convex plate by cutting isosceles triangles from the side of a convex hexagonal plate. The base angle of the triangle is between 0° to 45°. The base angle is 0 indicates the convex hexagonal thin plate. We estimate the drag coefficient with the force balance acting on the model based on the image analysis technique. The results indicate that increasing the base angle by more than 30° increased the drag coefficient. The drag coefficient during unsteady motion changed with the growth of the vortex behind the model. The vortex has small vortices in the shear layer, which is related to the Kelvin-Helmholtz instabilities.

Determination of the Storage or Porosity Coefficient Using the Natural Logarithm Curve by Means of in Situ Measurements

The relevance of studying the storage coefficient variable brings with it the updating of this value in the hydraulic characteristics as part of the hydrogeological parameters applied to each country, where recommended values for the storage coefficient to be used in hydrogeological studies are presented. And the application of a methodology adapted to the conditions of each country, is done under current conditions resulting in reference values. For this research work, an adequate methodology was sought for calculating the storage coefficient with a natural logarithm (LN) arrangement. To achieve this, first, the variables that affect the storage coefficient were identified, then the model was described with the natural logarithm (LN) arrangement, and as a third point the storage coefficient was calculated. In conclusion, in points 1 and 2 it was possible to calculate the storage coefficient from the Natural Logarithm arrangement model, with a correlation equal to R2 = 0.99, and R2 = 0.97 respectively, indicating that this method can be applied as long as there is free aquifer conditions and that manipulation of data alteration is not frequent.

Fabrication and characterization of NiCr-based films with high resistivity and low temperature coefficient of resistance

As a metal alloy,NiCr films have a relatively high resistivity and low temperature coefficient of resistance (TCR) and are widely used in electronic components and sensors.However,the resistivity of pure NiCr is insufficient for high-resistance and highly stable film resistors.In this study,a quaternary NiCrAlSi target (47:33:10:10,wt.%) was successfully used to prepare resistor films with resistivities ranging from 1000 to 10 000μΩcm and TCR within±100 ppm/K.An oxygen flow was introduced during the sputtering process.The films exhibit hightemperature stability at 450℃.The films were analyzed using Auger electron spectroscopy,x-ray diffraction,time-of-flight secondary-ion mass spectrometry,and x-ray photoelectron spectroscopy.The results show that the difference in the oxide proportion of the films caused the differences in resistivity.The near-zero TCR values were considered to be due to the competition between silicon and other metals.This study provides new insights into the electrical properties of NiCr-based films containing Si,which will drive the manufacturing of resistors with high resistivity and zero TCR.

The Influence of Sea Sprays on Drag Coefficient at High Wind Speed

Field and laboratory observations indicate that the variation of drag coefficient with wind speed at high winds is different from that under low-to-moderate winds.By taking the effects of wave development and sea spray into account,a new parameterization of drag coefficient applicable from low to extreme winds is proposed.It is shown that,under low-to-moderate wind conditions so that the sea spray effects could be neglected,the nondimensional aerodynamic roughness first increases and then decreases with the increasing wave age;whereas under high wind conditions,the drag coefficient decreases with the increasing wind speed due to the modification of the logarithmic wind profile by the effect of sea spray droplets produced by bursting bubbles or wind tearing breaking wave crests.The drag coefficients and sea surface aerodynamic roughnesses reach their maximum values vary under different wave developments.Correspondingly,the reduction of drag coefficient under high winds reduces the increasing rate of friction velocity with increasing wind speed.

Methodology for the Calculation of the Runoff Coefficient with the Arrangement Tirado

For this research work, an adequate methodology was sought for the calculation of the runoff coefficient with the Tirado arrangement. To achieve this, first, the variables that affect the runoff coefficient were identified, then the model was described with the Tirado arrangement, and as a third part for the calculation of the runoff coefficient, the Tirado model is proposed. From the theory for the calculation of the runoff coefficient, the equation of the weighted coefficients and the expression of Nadal were manipulated, resulting in the following relationship , considering this as the expression for the arrangement Tirado. The expression is tested with different intensities, the magnitudes correspond to 150, 200, 250 and 300 mm/hrs, resulting in runoff coefficient 0.82, 0.87, 0.89, 0.91 respectively. This means that, the higher the intensity, the runoff coefficient will be higher, logically the characteristics of the basin affect that this coefficient has variation in the space studied.

Assembly-level analysis on temperature coefficient of reactivity in a graphite-moderated fuel salt reactor fueled with low-enriched uranium

To provide a reliable and comprehensive data reference for core geometry design of graphite-moderated and low-enriched uranium fueled molten salt reactors,the influences of geometric parameters on the temperature coefficient of reactivity(TCR)at an assembly level were characterized.A four-factor formula was introduced to explain how different reactivity coefficients behave in terms of the fuel salt volume fraction and assembly size.The results show that the fuel salt temperature coefficient(FSTC)is always negative owing to a more negative fuel salt density coefficient in the over-moderated region or a more negative Doppler coefficient in the under-moderated region.Depending on the fuel salt channel spacing,the graphite moderator temperature coefficient(MTC)can be negative or positive.Furthermore,an assembly with a smaller fuel salt channel spacing is more likely to exhibit a negative MTC.As the fuel salt volume fraction increases,the negative FSTC first weakens and then increases,owing to the fuel salt density effect gradually weakening from negative to positive feedback and then decreasing.Meanwhile,the MTC weakens as the thermal utilization coefficient caused by the graphite temperature effect deteriorates.Thus,the negative TCR first weakens and then strengthens,mainly because of the change in the fuel salt density coefficient.As the assembly size increases,the magnitude of the FSTC decreases monotonously owing to a monotonously weakened fuel salt Doppler coefficient,whereas the MTC changes from gradually weakened negative feedback to gradually enhanced positive feedback.Then,the negative TCR weakens.Therefore,to achieve a proper negative TCR,particularly a negative MTC,an assembly with a smaller fuel salt channel spacing in the under-moderated region is strongly recommended.