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 capaci...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.展开更多
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 e...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.展开更多
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 disc...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.展开更多
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 ...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.展开更多
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 r...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.展开更多
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 ...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.展开更多
Solid-state diffusion bonding is an advanced joining technique, which has been widely used to join similar or dissimilar materials. Generally, it is easy to observe the diffusion behavior during dissimilar bonding, bu...Solid-state diffusion bonding is an advanced joining technique, which has been widely used to join similar or dissimilar materials. Generally, it is easy to observe the diffusion behavior during dissimilar bonding, but for similar bonding the diffusion behavior has yet been observed via experiments. In this study, the diffusion behavior at void tip was firstly observed during similar bonding of stainless steel. Scanning electron microscopy with energy dispersive spectroscopy was used to examine the interface charac- teristic and diffusion behavior. The results showed that a diffusion region was discovered at void tip. Element concentrations of diffusion region were more than those of void region, but less than those of bonded region. This behavior indicated that the diffusion was ongoing at void tip, but the perfect bond has yet formed. The diffusion region was attributed to the interface diffusion from adjacent region to void tip due to the stress gradient along bonding interface. The mass accumulation at void tip transformed the sharp void tip into smooth one at the beginning of void shrinkage, and then resulted in shorter voids.展开更多
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 prove...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.展开更多
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...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.展开更多
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, ...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.展开更多
基金Financial support from the National Natural Science Foundation of China (22178190)the Major Science and Technology Innovation Project of Shandong Province (2018CXGC1102) is gratefully acknowledged。
文摘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.
基金supported by the National Natural Science Foundation of China(22178190).
文摘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.
文摘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.
文摘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.
文摘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.
基金Project supported by the National Natural Science Foundation of China(Grant No.11074125)the Major Project of the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.10KJA140006)+1 种基金the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(Grant No.08KJB140003)the Student Research Foundation of the Jiangsu University,China(Grant Nos.2010074 and 09A101)
文摘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.
基金financially supported by the National Natural Science Foundation of China (Nos.51505386 and 51275416)the Fundamental Research funds for the Central Universities (No.3102017GX06003)
文摘Solid-state diffusion bonding is an advanced joining technique, which has been widely used to join similar or dissimilar materials. Generally, it is easy to observe the diffusion behavior during dissimilar bonding, but for similar bonding the diffusion behavior has yet been observed via experiments. In this study, the diffusion behavior at void tip was firstly observed during similar bonding of stainless steel. Scanning electron microscopy with energy dispersive spectroscopy was used to examine the interface charac- teristic and diffusion behavior. The results showed that a diffusion region was discovered at void tip. Element concentrations of diffusion region were more than those of void region, but less than those of bonded region. This behavior indicated that the diffusion was ongoing at void tip, but the perfect bond has yet formed. The diffusion region was attributed to the interface diffusion from adjacent region to void tip due to the stress gradient along bonding interface. The mass accumulation at void tip transformed the sharp void tip into smooth one at the beginning of void shrinkage, and then resulted in shorter voids.
基金Supported by National Natural Science Foundation of China(Grant No.51705491)
文摘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.
基金funded by the National Basic Research Programs of China(Grant Nos.2011CB013504 and 2014CB046901)the National Funds for Distinguished Young Scientists of China(Grant No.51025932)the National Nature Science Foundation of China(Grant No.41372272)
文摘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.
基金Funded by the General Program of National Natural Science Foundation of China(Nos.51474189 and 51674222)the Excellent Youth Foundation of Hebei Scientific Committee,China(No.E2018203446)the Scientific Research Foundation of the Higher Education Institutions of Hebei Province,China(No.QN2015214)
文摘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.
