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
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 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
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.
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.
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.
