Design method of extractant for liquid-liquid extraction based on elements and chemical bonds

In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and effective separation method, and selecting an extraction agent is the key to extraction technology research. In this paper, a design method of extractants based on elements and chemical bonds was proposed. A knowledge-based molecular design method was adopted to pre-select elements and chemical bond groups. The molecules were automatically synthesized according to specific combination rules to avoid the problem of “combination explosion” of molecules. The target properties of the extractant were set, and the extractant meeting the requirements was selected by predicting the correlation physical properties of the generated molecules. Based on the separation performance of the extractant in liquid-liquid extraction and the relative importance of each index, the fuzzy comprehensive evaluation membership function was established, the analytic hierarchy process determined the mass ratio of each index, and the consistency test results were passed. The results of case study based on quantum chemical analysis demonstrated that effective determination of extractants for the analysis of benzene-cyclohexane systems. The results unanimously prove that the method has important theoretical significance and application value.

Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

Molecular property depends on the property, the number of the elements, and the interaction between elements(such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capacity of liquids organic compounds were developed. Ten elements groups and 32 chemical bond groups were defined by considering the structure of organic compounds. The group contribution values and correlation parameters were regressed by the ridge regression method with the experiment data of 1137 compounds. The heat capacity can be calculated by summating the contributions of the elements and chemical bond groups. The two methods were compared with existing group contribution methods, such as Chickos, Zabransky-Ruzicka, and Zdenka Kolska. The results show that those new estimation methods' overall average relative deviations were 5.81% and 5.71%, which were lower than the other three methods. Those methods were more straightforward in compound splitting.Those new methods can be used to estimate the liquid heat capacity of silicon-containing compounds,which the other three methods cannot estimate. The new methods are more accessible, broader, and more accurate. Therefore, this research has important scientific significance and vast application prospects.

VECTOR BOND GRAPH REPRESENTATION OF FINITE ELEMENT METHOD IN STRUCTURAL DYNAMICS

In this paper we have shown that the invariance of energy(kinetic energy,potential energy)and virtual work is the common feature of vector bond graph and finite element method in struc-tural dynamics.Then we have discussed the vector bond graph representation of finite elementmethod in detail,there are:(1)the transformation of reference systems,(2)the transformation ofinertia matrices,stiffness matrices and vectors of joint force,(3)verctor bond graph representationof Lagrangian dynamic equation of structure.

Influence of heterogeneity on rock strength and stiffness using discrete element method and parallel bond model

The particulate discrete element method(DEM) can be employed to capture the response of rock,provided that appropriate bonding models are used to cement the particles to each other.Simulations of laboratory tests are important to establish the extent to which those models can capture realistic rock behaviors.Hitherto the focus in such comparison studies has either been on homogeneous specimens or use of two-dimensional(2D) models.In situ rock formations are often heterogeneous,thus exploring the ability of this type of models to capture heterogeneous material behavior is important to facilitate their use in design analysis.In situ stress states are basically three-dimensional(3D),and therefore it is important to develop 3D models for this purpose.This paper revisits an earlier experimental study on heterogeneous specimens,of which the relative proportions of weaker material(siltstone) and stronger,harder material(sandstone) were varied in a controlled manner.Using a 3D DEM model with the parallel bond model,virtual heterogeneous specimens were created.The overall responses in terms of variations in strength and stiffness with different percentages of weaker material(siltstone) were shown to agree with the experimental observations.There was also a good qualitative agreement in the failure patterns observed in the experiments and the simulations,suggesting that the DEM data enabled analysis of the initiation of localizations and micro fractures in the specimens.

Nonlinear Finite Element Analysis and Optimum Design of Spot-Welded Joints and Weld-Bonded Joints

Resistance spot welding and hybrid weld bonding have wide applications in the body work construction within the automobile industry. The integrity of the spot welds and applied adhesives determines the body assembly rigidity and dynamic performance. Incorporating contact nonlinearity and geometric nonlinearity, finite element analysis (FEA) have been carried out to investigate the structural stiffness and strength of both spot-welded and weld-bonded assemblies. Topology optimization has been performed to reveal the distributions of material effectiveness in the overlap regions and suggest a feasible method for removing underutilized material for weight reduction. Design optimization has been conducted with an aim to reduce the maximum von Mises stress in the assembly to minimum by choosing optimum values for a set of design variables, including the weld spacing, weld diameter and overlap width.

Influence of adhesive layer properties on laser-generated ultrasonic waves in thin bonded plates

This paper studies quantitatively the generation of Lamb waves in thin bonded plates subjected to laser illumination, after considering the viscoelasticity of the adhesive layer. The displacements of such plates have been calculated in the frequency domain by using the finite element method, and the time domain response has been reconstructed by applying an inverse fast Fourier transform. Numerical results are presented showing the normal surface displacement for several configurations： a single aluminum plate, a three-layer bonded plate, and a two-layer plate. The characteristics of the laser-generated Lamb waves for each particular case have been investigated. In addition, the sensitivity of the transient responses to variations of material properties （elastic modulus, viscoelastic modulus, and thickness） of the adhesive layer has been studied in detail.

基于离散元的包膜肥料Bonding模型参数标定

包膜肥料是在粒状水溶性肥料表面涂覆半透水性或不透水性物质,养分通过包膜的微孔、缝隙慢慢释放出来,节肥增效作用显著。包膜肥料的养分释放特性与包膜层材料、结构紧密相关,目前常用的排肥器在排施肥料过程中会对肥料颗粒造成不同程度的机械损伤,导致包膜层破坏。为设计适用于包膜肥料无损排施的排肥器,同时缩短研发周期,采用离散元软件中的Bonding模型建立肥料颗粒仿真模型。为提高仿真精度,需对Bonding模型进行参数标定。首先通过单轴压缩试验得到包膜肥料颗粒的实际极限破碎位移和极限破碎载荷,在离散元软件中以此为目标依次通过PlacketBurman试验、Steepest ascent试验和BoxBehnken试验确定最优的Bonding模型参数组合。最优条件下单轴压缩试验表明,极限破碎位移和极限破碎载荷与实际值的相对误差分别为0.222%、0.554%。借助外槽轮排肥器验证所得标定参数组合的可靠性,以肥料颗粒破碎率为指标,得到实际与仿真中肥料颗粒破碎率相对误差不大于11.40%,满足施肥机械设计参数优化需求,可为研究包膜肥料颗粒机械破碎机理、优化设计无损排施的新型排肥器提供参考。

Numerical Study on the Stress–Strain Cycle of Thermal Self-Compressing Bonding

Thermal self-compressing bonding(TSCB) is a new solid-state bonding method pioneered by the authors. With electron beam as the non-melted heat source, previous experimental study performed on titanium alloys has proved the feasibility of TSCB. However, the thermal stress–strain process during bonding, which is of very important significance in revealing the mechanism of TSCB, was not analysed. In this paper, finite element analysis method is adopted to numerically study the thermal elasto-plastic stress–strain cycle of thermal self-compressing bonding. It is found that due to the localized heating, a non-uniform temperature distribution is formed during bonding, with the highest temperature existed on the bond interface. The expansion of high temperature materials adjacent to the bond interface are restrained by surrounding cool materials and rigid restraints, and thus an internal elasto-plastic stress–strain field is developed by itself which makes the bond interface subjected to thermal compressive action. This thermal self-compressing action combined with the high temperature on the bond interface promotes the atom diffusion across the bond interface to produce solid-state joints. Due to the relatively large plastic deformation, rigid restraint TSCB obtains sound joints in relatively short time compared to diffusion bonding.

DEM investigation of weathered rocks using a novel bond contact model

The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the changing laws of microscopic parameters from observed decaying properties of rocks during weathering. The changing laws of macroscopic mechanical properties of typical rocks were summarized based on the existing research achievements. Parametric simulations were then conducted to analyze the relationships between macroscopic and microscopic parameters, and to derive the changing laws of microscopic parameters for the DEM model. Equipped with the microscopic weathering laws, a series of DEM simulations of basic laboratory tests on weathered rock samples was performed in comparison with analytical solutions. The results reveal that the relationships between macroscopic and microscopic parameters of rocks against the weathering period can be successfully attained by parametric simulations. In addition, weathering has a significant impact on both stressestrain relationship and failure pattern of rocks.

Multi-scale Simulation on Bonding Mechanism of Solid-Liquid Cast-Rolling of Cu/Al Cladding Strip based on FEM and MD

To explore the complex thermal-mechanical-chemical behavior in the solid-liquid cast-roll bonding(SLCRB) of Cu/Al cladding strip, numerical simulations were conducted from both macro and micro scales. In macro-scale, with birth and death element method, a thermo-mechanical coupled finite element model(FEM) was set up to explore the temperature and contact pressure distribution at the Cu/Al bonding interface in the SLCRB process. Taking these macro-scale simulation results as boundary conditions, we simulated the atom diffusion law of the bonding interface by molecular dynamics(MD) in micro-scale. The results indicate that the temperature in Cu/Al bonding interface deceases from 700 to 320 ℃ from the entrance to the exit of caster, and the peak of contact pressure reaches up to 140 MPa. The interfacial diffusion thickness depends on temperature and rolling reduction, higher temperature results in larger thickness, and the rolling reduction below kiss point leads to significant elongation deformation of cladding strip which yields more newborn interface with fresh metal and make the diffusion layer thinner. The surface roughness of Cu strip was found to be benefit to atoms diffusion in the Cu/Al bonding interface. Meanwhile, combined with the SEM-EDS observation on the microstructure and composition in the bonding interface of the experimental samples acquired from the castrolling bite, it is revealed that the rolling reduction and severe elongation deformation in the solid-solid contact zone below kiss point guarantee the satisfactory metallurgical bonding with thin and smooth diffusion layer. The bonding mechanisms of reactive diffusion, mechanical interlocking and crack bonding are proved to coexist in the SLCRB process.

Numerical simulation of stress distribution in Al_2O_3-TiC/Q235 diffusion bonded joints

The distributions of the axial stress and shear stress in Al2O3-TiC/Q235 diffusion bonded joints were studied using finite element method （FEM）. The effect of interlayer thickness on the axial stress and shear stress was also investigated. The results indicate that the gradients of the axial stress and shear stress are great near the joint edge. The maximal shear stress produces at the interface of the Al2O3-TIC and Ti interlayer. With the increase of Cu interlayer thickness, the magnitudes of the axial stress and shear stress first decrease and then increase. The distribution of the axial stress changes greatly with a little change in the shear stress. The shear fracture initiates at the interface of the Al2O3-TiC/ Ti interlayer with high shear stress and then propagates to the Al2O3-TIC side, which is consistent with the stress FEM calculating results.

Definition and Application of Topological Index Based on Bond Connectivity

Bond connectivity topological index S i based on chemical bonds was defined by using a matrix method.And S i is formed by atomic parameters such as the number of valence electrons,the number of the highest main quantum of atoms and the bonding electrons and bond parameters such as the length of bonds,the electronegativity difference of bonding atoms.The molecular bond connectivity topological index S is composed of S i.The thermodynamic properties of saturated hydrocarbons,unsaturated hydrocarbons,oxygen organic,methane halide and transitional element compounds and the molecular bond connectivity topological index S have an optimal correlative relationship.

Nonlinear Finite Element Analysis of Steel Fiber Reinforced Concrete Deep Beams

By the nonlinear finite element analysis （FEA） method, the mechanical properties of the steel fiber reinforced concrete （SFRC） deep beams were discussed in terms of the crack load and ultimate bearing capacity. In the simulation process, the ANSYS parametric design language （APDL） was used to set up the finite element model; the model of bond stress-slip relationship between steel bar and concrete was established. The nonlinear FEA results and test results demonstrated that the steel fiber can not only significantly improve the cracking load and ultimate bearing capacity of the concrete but also repress the development of the cracks. Meanwhile, good agreement was found between the experimental data and FEA results, if the unit type, the parameter model and the failure criterion are selected reasonably.

钢筋混凝土梁柱边节点滞回性能数值模拟

为准确模拟梁柱边节点在地震条件作用下的滞回响应,建立考虑黏结退化机制的梁柱边节点有限元模型。基于ANSYS有限元平台,采用Voce-Chaboche混合强化模型定义钢筋的循环本构关系,开发组合弹簧单元实现往复荷载作用下钢筋与混凝土间的黏结退化机制,根据损伤理论提出往复荷载作用下黏结滑移本构关系预测模型。有限元计算得到的滞回曲线、骨架曲线、刚度退化曲线、应力云图与试验结果的对比表明:混合强化本构能更好地描述往复荷载作用下钢筋的滞回响应,组合弹簧单元成功地反演了往复荷载作用下钢筋与混凝土的黏结退化特征,往复荷载作用下节点梁中塑性铰的发育导致梁塑性伸长,将对边节点柱造成不利影响,梁柱边节点数值模拟结果与试验结果吻合良好,为准确模拟梁柱边节点的滞回性能提供了理论基础和技术平台。

基于内聚力模型的汽轮机末级叶片涂层裂纹扩展数值模拟

为探究汽轮机末级叶片基体与涂层结合强度和分析涂层裂纹萌生及扩展规律,基于双线性内聚力模型理论,建立了基体-涂层界面裂纹扩展计算力学模型,采用有限元仿真方法模拟了汽轮机末级叶片熔覆涂层脱落情况。结果表明,涂层和基体材料参数会影响涂层脱落时的裂纹扩展规律和力学响应;适当增大基体材料弹性模量和减小涂层材料弹性模量能延缓水蚀过程中涂层的失效时间;增大涂层和基体材料弹性模量,能提高涂层与基体结合界面在裂纹扩展中所能承受的最大应力,进而提升涂层与基体结合界面的耐冲击能力。

Difference in Number of Electrons in Inner Shells of Charged or Uncharged Elements in Organic and Inorganic Chemistry: Compatibility with the Even-Odd Rule

The recently introduced even-odd rule has been shown to successfully represent chemical structures of ions and molecules. While comparing available drawings in the scientific literature with the list of compounds predicted by the even-odd rule, it became however obvious that existing compounds are fewer than expected. Several predicted compounds involving many covalent bonds have apparently never been experimentally observed. Neutral oxygen for instance is expected to have 6 valence electrons, whereas oxygen can only build a maximum of two bonds, as in water. This specificity is observed for elements in the top-right corner of the periodic table. For compounds to contain only single covalent bonds, and thus follow the even-odd rule, further explanations are necessary. The present paper proposes that those specific elements experience a transfer of electrons from the valence shell into the inner shell, making them unavailable for further bonding. These elements will be described as organic, hereby providing a clear and hopefully unifying definition of the term. In opposition, inorganic elements have a constant inner shell no matter their electrical state or the number of bonds they maintain. More than 70 compounds involving 11 elements of the main group are studied, revealing a progression from fully inorganic elements at the left of the periodic table to fully organic elements. The transition between inorganic or organic elements is made of few elements that take an organic form when negatively charged;they are labelled semi-organic. The article concludes that the fully organic elements of the main group are Oxygen and Fluorine, whereas semi-organic elements are more numerous: C, N, S, Cl, Se, Br and I. Thus, the even-odd rule becomes fully compatible with scientific knowledge of compounds in liquid or gaseous phase.

考虑粘结滑移本构模型的托换梁承载特性分析

粘结滑移有限元分析是掌握型钢混凝土托换梁变形特性的关键手段。采用有限元分析软件建立了考虑和不考虑型钢与混凝土粘结滑移两种有限元模型,分析了托换梁荷载-挠度曲线、型钢应变及箍筋应变的变化规律。结果表明:不考虑粘结滑移时,托换梁的极限荷载、跨中挠度与试验值差值百分比范围分别为1.0%~6.8%和11.3%~24.5%,受剪段中部、梁跨中位置的腹板应变和内、外侧箍筋应变与试验值的差值百分比分别为23.1%、46.4%、15.8%和45.8%;考虑粘结滑移后,托换梁的极限荷载、跨中挠度与试验值差值百分比范围分别为0.7%~4.5%和5.7%~18.2%,受剪段中部、梁跨中位置的腹板应变和内、外侧箍筋应变与试验值的差值百分比分别为2.7%、1.3%、11.6%和27.7%;考虑型钢与混凝土粘结滑移的有限元模型可更准确地模拟梁的承载力和变形。

基于FWD弯沉盆参数的沥青路面层间接触状态识别方法及耐久性评估

层间黏结接触状态是决定沥青路面多层复合结构整体性的关键因素之一,层间状态的改变会显著的影响各结构层的力学响应。应用落锤式弯沉仪(falling weight deflectormeter,FWD)无损检测技术研究基于弯沉盆参数的沥青路面层间接触状态识别方法。依托京沪高速公路改扩建工程,建立路面结构三维动力有限元模型,分析不同基-面层间接触状态下各类FWD弯沉盆参数与基层、面层应力的相关性排序,构建综合反映基-面层受力特性的FWD弯沉盆指标DD_(1)/DD_(2)(DD_(1)=D_(0)-D_(20),DD_(2)=D_(20)-D_(60),其中D_(0)、D_(20)和D_(60)分别代表距离荷载中心处0、20、60 cm的弯沉值),回归分析表明:其与基-面层层间摩擦系数具有良好的乘幂关系;进而结合现场芯样的疲劳方程和有限元模拟分析结果,推导出在满足沥青面层使用期寿命的前提下层间摩擦系数的最低要求,在此基础上对既有路面耐久性进行评估,结果与实际吻合。本文方法为后续基于FWD推算层间摩擦系数、评估路面疲劳耐久性提供了新的途径和理论依据。

Modeling and Simulation of a Bonding Process for Space Solar Cells

A bonding process for space solar cells implemented by an automated coating and bonding system was theoretically investigated for future parametric studies to achieve better bonding quality. First, the mechanical properties of silicone adhesive and the vacuum suction cup were experimentally analyzed. Based on the constitutive relationship of four parts in the bonding process, the dynamic bonding process was modeled systematically, and numerically simulated by a commercial finite element analysis code, Adina. The final bonding edge-alignment error and the thickness and uniformity of the adhesive layer were obtained from simulation and validated by experiments. A simulation platform was created for predicting the final bonding quality via adjusting bonding parameters when dimensions of the solar cells and adhesive were changed.