The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo...The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.展开更多
Based on the molecular interaction volume model (MIVM), the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the acti...Based on the molecular interaction volume model (MIVM), the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the activity coefficients of Pb Sn-Sb alloy system in the process of vacuum distillation. The calculated results show that the content of Sn in vapor phase increases with the increasing distillation temperature and content of Sn in liquid phase. However, the content of Sn in vapor phase is only 0.45% (mass fraction) while 97% in liquid phase at 1100 ℃, which shows that the separating effect is very well. Experimental investigations on the separation of Pb-Sn-Sb ternary alloy were carried out in the distillation temperature range of 1100-1300 ℃ under vacuum condition. It is found that the Sn content in vapor phase is 0.54% while 97% in liquid phase at 1100 ℃. Finally, the predicted data were compared with the experimental results showing good agreement with each other.展开更多
The effect of structure,elastic modulus and thickness of lower modulus layer in porous titanium implants on the stress distribution at the implant-bone interface was investigated.Three-dimensional finite element model...The effect of structure,elastic modulus and thickness of lower modulus layer in porous titanium implants on the stress distribution at the implant-bone interface was investigated.Three-dimensional finite element models of different titanium implants were constructed.The structures of the implants included the whole lower modulus style (No.1),bio-mimetic style (No.2),the whole lower modulus style in cancellous bone (No.3) and the whole dense style No.4.The stress distributions at bone-implant interface under static loading were analyzed using Ansys Workbench 10.0 software.The results indicated that the distribution of interface stress is strongly depended on the structure of the implants.The maximum stresses in cancellous bone and root region of implant No.2 are lower than those in the other three implants.A decrease in the modulus of the low modulus layer facilitates the interface stress transferring.Increasing the thickness of the low modulus layer can reduce the stress and induce a more uniform stress distribution at the interface.Among the four implants,biomimetic style implant No.2 is superior in transferring implant-bone interface stress to surrounding bones.展开更多
The flow distribution in quench tank for heat treatment of A357 alloy large complicated components was simulated using FLUENT computational fluid dynamics(CFD) software.The flow velocity and the uniformity of flow f...The flow distribution in quench tank for heat treatment of A357 alloy large complicated components was simulated using FLUENT computational fluid dynamics(CFD) software.The flow velocity and the uniformity of flow field in two types of quench tanks(with or without agitation system) were calculated.The results show that the flow field in the quench tank without agitation system has not evident regularity.While as for the quench tank with agitation system,the flow fields in different parameters have certain regularity.The agitation tanks have a distinct advantage over the system without agitation.Proper process parameters were also obtained.Finally,the tank model established in this work was testified by an example from publication.This model with high accuracy is able to optimize the tank structures and can be helpful for industrial production and theoretical investigation in the fields of heat treatment of large complicated components.展开更多
The pre-precipitation processes of γ' phase in Ni-Al-Ti alloy with different chemical compositions are investigated by microscopic phase-field dynamics model. The simulation results show that the early precip...The pre-precipitation processes of γ' phase in Ni-Al-Ti alloy with different chemical compositions are investigated by microscopic phase-field dynamics model. The simulation results show that the early precipitated phase with L10 structure is formed before the formation of γ' phase. With the increase of Al content, the composition of precipitated phase is transformed from the co-existence of γ' phase and material phase into single y phase. Furthermore, excessive Al content can stimulate the production of γ' phase, and the conversion time from L10 phase to L12 phase will lag behind other samples with lower Al con-tent. By analyzing the occupation probability of Ti, it can be found that the solid solution strengthening effect of Ti is reduced with the increase of Al component.展开更多
According to the bio-characteristics of the lower and upper cavity surfaces of dental restoration, a stitching approach is proposed based on a virtual zipper working mechanism and a minimization of the surface total c...According to the bio-characteristics of the lower and upper cavity surfaces of dental restoration, a stitching approach is proposed based on a virtual zipper working mechanism and a minimization of the surface total curvature energy, which is used to resolve the stitching problems existing during computer-aided design for dental restorations. First, the two boundaries corresponding to the lower and upper surfaces are triangulated based on the zipper working mechanism to generate the initial stitching surface patch, of which the edges are distributed uniformly between the boundaries. Secondly, the initial stitching surface patch is subdivided and deformed to reconstruct an optimized surface patch according to the bio-characteristics of the teeth. The optimized surface patch is minimally distinguishable from the surrounding mesh in smoothness and density, and it can stitch the upper and lower cavity surfaces naturally. The experimental results show that the dental restorations obtained by the proposed method can satisfy both the shape aesthetic and the fitting accuracy, and meet the requirements of clinical oral medicine.展开更多
Two alternative formulations of single crystal plasticity model were introduced respectively and two schemes were implemented in the explicit FE code with software ABAQUS/Explicit by writing the user subroutine VUMAT....Two alternative formulations of single crystal plasticity model were introduced respectively and two schemes were implemented in the explicit FE code with software ABAQUS/Explicit by writing the user subroutine VUMAT.Meshes containing material data were created with solid elements.Each element represented an individual grain,and the grain orientations were explicitly stored and updated at each increment.Tangential modulus method was employed to calculate the plastic shear strain increment of deformation systems in combination with a hardening law to describe the hardening responses.Both two developed subroutines were applied to simulate the texture evolution during the uniaxial tension of copper(FCC),cold rolling of IF steel(BCC) and uniaxial compression of AZ31 magnesium alloy(HCP).The predicted texture distributions are in qualitative agreement with the experimental results.展开更多
Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109....Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109.216 kcal/mol. There are two types of spatial distribution for the title system: middle and top. Middle mode is a more stable conformation according to energy and geometric distribution. It is also verified by radial distribution function. The continuous increase of carbon dioxide (CO2) does not affect the structure of ionic liquids, but CO2 molecules are always captured by the cavity of ionic liquids.展开更多
Liquid distributor is a very import intemal for distillation columns. Pre-distributor is usually set on the top of distributor for initial distribution. Fluid flow in pre-distributor is a complex system of variable ma...Liquid distributor is a very import intemal for distillation columns. Pre-distributor is usually set on the top of distributor for initial distribution. Fluid flow in pre-distributor is a complex system of variable mass flow with many orifices and sub-branches. Consequently, the two phase modeling of pre-distributors was carried out andthe homogeneous model with free surface model was applied. The numerical method was validated by comparing with experimental data. Using the simulated results for different pre-distributors, the impacts of inflow rate, location and orientation uoon the outflow distribution were investigated. Furthermore, influences of the outflow distribution for pre-distributor on liquid uniformity in trough were also analyzed, The conclusions can De aaoptea for me structural design of liquid distributor and pre-distributor of large scale.展开更多
With the development of modern industry, sheet-metal parts in mass production have been widely applied in mechanical, communication, electronics, and light industries in recent decades; but the advances in sheet-metal...With the development of modern industry, sheet-metal parts in mass production have been widely applied in mechanical, communication, electronics, and light industries in recent decades; but the advances in sheet-metal part design and manufacturing remain too slow compared with the increasing importance of sheet-metal parts in modern industry. This paper proposes a method for automatically extracting features from an arbitrary solid model of sheet-metal parts; whose characteristics are used for classification and graph-based representation of the sheet-metal features to extract the features embodied in a sheet-metal part. The extracting feature process can be divided for valid checking of the model geometry, feature matching, and feature relationship. Since the extracted features include abundant geometry and engineering information, they will be effective for downstream application such as feature rebuilding and stamping process planning.展开更多
文摘The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.
基金Project(2012CB722803) supported by the National Basic Research Program of ChinaProject(2011FA008) supported by the Key Projectof Science and Technology Program of Yunnan Province,China
文摘Based on the molecular interaction volume model (MIVM), the activities of components of Pb Sn Sb ternary alloy were predicted. The vapo^liquid phase equilibrium of Pb-Sn-Sb alloy system was calculated using the activity coefficients of Pb Sn-Sb alloy system in the process of vacuum distillation. The calculated results show that the content of Sn in vapor phase increases with the increasing distillation temperature and content of Sn in liquid phase. However, the content of Sn in vapor phase is only 0.45% (mass fraction) while 97% in liquid phase at 1100 ℃, which shows that the separating effect is very well. Experimental investigations on the separation of Pb-Sn-Sb ternary alloy were carried out in the distillation temperature range of 1100-1300 ℃ under vacuum condition. It is found that the Sn content in vapor phase is 0.54% while 97% in liquid phase at 1100 ℃. Finally, the predicted data were compared with the experimental results showing good agreement with each other.
基金Project(30770576) supported by the National Natural Science Foundation of ChinaProject(2007AA03Z114) supported by Hi-tech Research and Development Program of ChinaProject supported by State Key Laboratory of Powder Metallurgy,China
文摘The effect of structure,elastic modulus and thickness of lower modulus layer in porous titanium implants on the stress distribution at the implant-bone interface was investigated.Three-dimensional finite element models of different titanium implants were constructed.The structures of the implants included the whole lower modulus style (No.1),bio-mimetic style (No.2),the whole lower modulus style in cancellous bone (No.3) and the whole dense style No.4.The stress distributions at bone-implant interface under static loading were analyzed using Ansys Workbench 10.0 software.The results indicated that the distribution of interface stress is strongly depended on the structure of the implants.The maximum stresses in cancellous bone and root region of implant No.2 are lower than those in the other three implants.A decrease in the modulus of the low modulus layer facilitates the interface stress transferring.Increasing the thickness of the low modulus layer can reduce the stress and induce a more uniform stress distribution at the interface.Among the four implants,biomimetic style implant No.2 is superior in transferring implant-bone interface stress to surrounding bones.
基金Project(51405389)supported by the National Natural Science Foundation of ChinaProject(2014003)supported by the Shanghai Key Laboratory of Digital Manufacture for Thin-walled Structures,China+1 种基金Project(3102015ZY024)supported by the Fundamental Research Funds for the Central Universities,ChinaProject(108-QP-2014)supported by the Research Fund of the State Key Laboratory of Solidification Processing,Northwestern Polytechnical University,China
文摘The flow distribution in quench tank for heat treatment of A357 alloy large complicated components was simulated using FLUENT computational fluid dynamics(CFD) software.The flow velocity and the uniformity of flow field in two types of quench tanks(with or without agitation system) were calculated.The results show that the flow field in the quench tank without agitation system has not evident regularity.While as for the quench tank with agitation system,the flow fields in different parameters have certain regularity.The agitation tanks have a distinct advantage over the system without agitation.Proper process parameters were also obtained.Finally,the tank model established in this work was testified by an example from publication.This model with high accuracy is able to optimize the tank structures and can be helpful for industrial production and theoretical investigation in the fields of heat treatment of large complicated components.
基金National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206,51274175)International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320)Science and Technology Major Project of Shanxi Province(No.MC2016-06)
文摘The pre-precipitation processes of γ' phase in Ni-Al-Ti alloy with different chemical compositions are investigated by microscopic phase-field dynamics model. The simulation results show that the early precipitated phase with L10 structure is formed before the formation of γ' phase. With the increase of Al content, the composition of precipitated phase is transformed from the co-existence of γ' phase and material phase into single y phase. Furthermore, excessive Al content can stimulate the production of γ' phase, and the conversion time from L10 phase to L12 phase will lag behind other samples with lower Al con-tent. By analyzing the occupation probability of Ti, it can be found that the solid solution strengthening effect of Ti is reduced with the increase of Al component.
基金The National High Technology Research and Development Program of China(863 Program)(No.2005AA420240)the Key Science and Technology Program of Jiangsu Province (No.BE2005014)
文摘According to the bio-characteristics of the lower and upper cavity surfaces of dental restoration, a stitching approach is proposed based on a virtual zipper working mechanism and a minimization of the surface total curvature energy, which is used to resolve the stitching problems existing during computer-aided design for dental restorations. First, the two boundaries corresponding to the lower and upper surfaces are triangulated based on the zipper working mechanism to generate the initial stitching surface patch, of which the edges are distributed uniformly between the boundaries. Secondly, the initial stitching surface patch is subdivided and deformed to reconstruct an optimized surface patch according to the bio-characteristics of the teeth. The optimized surface patch is minimally distinguishable from the surrounding mesh in smoothness and density, and it can stitch the upper and lower cavity surfaces naturally. The experimental results show that the dental restorations obtained by the proposed method can satisfy both the shape aesthetic and the fitting accuracy, and meet the requirements of clinical oral medicine.
基金Projects (50821003,50405014) supported by the National Natural Science Foundation of ChinaProjects (10QH1401400,10520705000,10JC1407300) supported by Shanghai Committee of Science and Technology,China+1 种基金Project (NCET-07-0545) supported by Program for New Century Excellent Talents in University,ChinaProject supported by Ford University Research Program
文摘Two alternative formulations of single crystal plasticity model were introduced respectively and two schemes were implemented in the explicit FE code with software ABAQUS/Explicit by writing the user subroutine VUMAT.Meshes containing material data were created with solid elements.Each element represented an individual grain,and the grain orientations were explicitly stored and updated at each increment.Tangential modulus method was employed to calculate the plastic shear strain increment of deformation systems in combination with a hardening law to describe the hardening responses.Both two developed subroutines were applied to simulate the texture evolution during the uniaxial tension of copper(FCC),cold rolling of IF steel(BCC) and uniaxial compression of AZ31 magnesium alloy(HCP).The predicted texture distributions are in qualitative agreement with the experimental results.
基金ACKNOWLEDGMENTS This work was supported by the Open Project Program of Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, China (No.E21104), the National Natural Science Foundation of China (No.21201062 and No.21172066), and the International Cooperation Project (No.2013DFG60060).
文摘Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109.216 kcal/mol. There are two types of spatial distribution for the title system: middle and top. Middle mode is a more stable conformation according to energy and geometric distribution. It is also verified by radial distribution function. The continuous increase of carbon dioxide (CO2) does not affect the structure of ionic liquids, but CO2 molecules are always captured by the cavity of ionic liquids.
基金Supported by the National Key Basic Research and Development Program of China (2009CB219905, 2009CB219907)the Program for Changjiang Scholars and Innovative Research Teams in Universities (IRT0936)
文摘Liquid distributor is a very import intemal for distillation columns. Pre-distributor is usually set on the top of distributor for initial distribution. Fluid flow in pre-distributor is a complex system of variable mass flow with many orifices and sub-branches. Consequently, the two phase modeling of pre-distributors was carried out andthe homogeneous model with free surface model was applied. The numerical method was validated by comparing with experimental data. Using the simulated results for different pre-distributors, the impacts of inflow rate, location and orientation uoon the outflow distribution were investigated. Furthermore, influences of the outflow distribution for pre-distributor on liquid uniformity in trough were also analyzed, The conclusions can De aaoptea for me structural design of liquid distributor and pre-distributor of large scale.
文摘With the development of modern industry, sheet-metal parts in mass production have been widely applied in mechanical, communication, electronics, and light industries in recent decades; but the advances in sheet-metal part design and manufacturing remain too slow compared with the increasing importance of sheet-metal parts in modern industry. This paper proposes a method for automatically extracting features from an arbitrary solid model of sheet-metal parts; whose characteristics are used for classification and graph-based representation of the sheet-metal features to extract the features embodied in a sheet-metal part. The extracting feature process can be divided for valid checking of the model geometry, feature matching, and feature relationship. Since the extracted features include abundant geometry and engineering information, they will be effective for downstream application such as feature rebuilding and stamping process planning.