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
Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was ...Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obviously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.展开更多
Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems (tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin (TNAD), dinitropiperazine (DNP),...Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems (tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin (TNAD), dinitropiperazine (DNP), cyclotetramethylenetetranitroamine (HMX), cyclotrimethylenetrinitramine (RDX), and N-nitrodihydroxyethylaminedinitrate (DINA)). Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.展开更多
Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates (KDP) solution at different temperatures. The water molecule was treated as a simple...Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates (KDP) solution at different temperatures. The water molecule was treated as a simple-point-charge model, while a seven-site model for the dihydrogen phosphate ion was adopted. The internal energy functions and the radial distribution functions of the solution were studied in detail. An unusually large local particle number density fluctuation was observed in the system at saturation temperature. It has been found that the specific heat of oversaturated solution is higher than that of unsaturated solution, which indicates the solution experiences a crystallization process below saturation temperature. The radial distribution function between the oxygen atom of water and the hydrogen atom of the dihydrogen phosphate ion shows a very strong hydrogen bond structure. There are strong interactions between potassium cation and oxygen atom of dihydrogen phosphate ion in KDP solution, and much more ion pairs were formed in saturated solution.展开更多
Micro radial compression tests were carried out on cylindrical specimens of pure copper polycrystals with different grain sizes. Experimental results indicated that phenomena of decreasing forming force, increasing sc...Micro radial compression tests were carried out on cylindrical specimens of pure copper polycrystals with different grain sizes. Experimental results indicated that phenomena of decreasing forming force, increasing scatter of forming force and more irregular surface topography occurred with the increase of grain size. A modified surface model based on dislocations pile-up in surface layer grains, and a flow stress scattering formulation based on standard deviation and grain size distribution were proposed to analyze size effects on forming force in micro compression. The inhomogeneous deformation of surface layer grains was discussed by the main deformation manner of rotation. A good agreement with the experimental results was achieved.展开更多
Recently,the radial point interpolation meshfree method has gained popularity owing to its advantages in large deformation and discontinuity problems,however,the accuracy of this method depends on many factors and the...Recently,the radial point interpolation meshfree method has gained popularity owing to its advantages in large deformation and discontinuity problems,however,the accuracy of this method depends on many factors and their influences are not fully investigated yet.In this work,three main factors,i.e.,the shape parameters,the influence domain size,and the nodal distribution,on the accuracy of the radial point interpolation method(RPIM)are systematically studied and conclusive results are obtained.First,the effect of shape parameters(R,q)of the multi-quadric basis function on the accuracy of RPIM is examined via global search.A new interpolation error index,closely related to the accuracy of RPIM,is proposed.The distribution of various error indexes on the R q plane shows that shape parameters q[1.2,1.8]and R[0,1.5]can give good results for general 3-D analysis.This recommended range of shape parameters is examined by multiple benchmark examples in 3D solid mechanics.Second,through numerical experiments,an average of 30 40 nodes in the influence domain of a Gauss point is recommended for 3-D solid mechanics.Third,it is observed that the distribution of nodes has significant effect on the accuracy of RPIM although it has little effect on the accuracy of interpolation.Nodal distributions with better uniformity give better results.Furthermore,how the influence domain size and nodal distribution affect the selection of shape parameters and how the nodal distribution affects the choice of influence domain size are also discussed.展开更多
The paper is concerned with the fluid flow in the impeller side clearances of a centrifugal pump with volute cas-ing.The flow conditions in these small axial gaps are of significant importance for a number of effects ...The paper is concerned with the fluid flow in the impeller side clearances of a centrifugal pump with volute cas-ing.The flow conditions in these small axial gaps are of significant importance for a number of effects such as disk friction,leakage losses or hydraulic axial thrust to name but a few.In the investigated single stage pump,the flow pattern in the volute turns out to be asymmetric even at design flow rate.To gain a detailed insight into the flow structure,numerical simulations of the complete pump including the impeller side clearances are accom-plished.Additionally,the hydraulic head and the radial pressure distributions in the impeller side clearances are measured and compared with the numerical results.Two configurations of the impeller,either with or without balancing holes,are examined.Moreover,three different operating points,i.e.:design point,part load or overload conditions are considered.In addition,analytical calculations are accomplished to determine the pressure distri-butions in the impeller side clearances.If accurate boundary conditions are available,the 1D flow models used in this paper can provide reasonable results for the radial static pressure distribution in the impeller side clearances.Furthermore,a counter rotating wake region develops in the rear impeller side clearances in absence of balancing holes which severely affects the inflow and outflow conditions of the cavity in circumferential direction.展开更多
Ionic liquids (ILs) have been widely used in separation, catalysis, electrochemistry, etc., and one of the most outstanding characteristics is that ILs can be tailored and tuned for specific tasks. In order to design ...Ionic liquids (ILs) have been widely used in separation, catalysis, electrochemistry, etc., and one of the most outstanding characteristics is that ILs can be tailored and tuned for specific tasks. In order to design and make better use of ionic liquids, the structures and properties relationship is indispensable. Both molecular dynamics and Monte Carlo simulations have been proved useful to understand the behavior of molecules at the microscale and the properties of the system. However, the quality of such simulations depends on force field parameters describing the interactions between atoms. All-atom (AA) or the united-atom (UA) force fields will be chosen because of the demand for more exact results or the lower computational cost, respectively. In order to make a systematic comparison of the two force fields, molecular simulations for four kinds of acyclic guanidinium-based ionic liquids (cations: (R2N)2C=N+<, anion: nitric or perchloric acid) were performed based on the AA and the UA force fields in this work. AA force field parameters were derived from our previous work (Fluid Phase Equilib., 2008, 272: 1-7), and the UA parameters were proposed in this work. Molecular dynamics simulation results for the AA and UA force fields were compared. Simulation densities are very similar to each other. Center of mass radial distribution functions (RDFs), site to site RDFs and spatial distribution functions (SDFs) were also investigated to depict the microscopic structures of the ILs.展开更多
The volute of a centrifugal compressor causes a non-uniform pressure distribution which leads to a radial force on the impeller. This force was measured using magnetic bearings. In addition, the radial force was estim...The volute of a centrifugal compressor causes a non-uniform pressure distribution which leads to a radial force on the impeller. This force was measured using magnetic bearings. In addition, the radial force was estimated using the static pressure distribution measured at the impeller outlet. The impeller force was found to be the highest at choke, the lowest at the design flow and moderate at stall. The radial force determined from the pressure measurements was only slightly different from the force obtained from the bearing measurements. The rotational speed was seen to affect the force to some extent.展开更多
Tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely applied in many fields. For better understanding the properties of [FEP]-based ionic liquids, the interactions between 1-hexyl-3-me...Tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely applied in many fields. For better understanding the properties of [FEP]-based ionic liquids, the interactions between 1-hexyl-3-methylimidazolium ([hmim])[FEP] and small molecules were investigated by molecular dynamics simulations in this work. The small molecules are water, methanol and dimethyl ether. The united-atom (UA) force fields were proposed for methanol and dimethyl ether based on AMBER force field. The densities, enthalpies of vaporization, excess molar properties, and diffusion coefficients of the mixtures were calculated, as well as the microscopic structures characterized by radial distribution functions. Both of the results of the excess energies and microscopic properties show that the strongest interaction is between [hmim][FEP] and dimethyl ether, whereas the interaction between [hmim][FEP] and water is the weakest. Moreover, [hmim][FEP] is more hydrophobic than [hmim] hexafluorophosphate ([PF6]), and the three solutes are mainly distributed around [FEP] anion.展开更多
Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar...Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar) and silicon(Si) atoms can effectively improve the resistance to high pressure and radial elasticity of SWNT, which may attribute to the strong repulsive force from the filled Ar(Si) atoms. However, due to the strong interaction of Cu atoms, filling Cu atoms deteriorate SWNT's radial elasticity. In addition, it is found that the phase transitions of the atoms filled in SWNT occur in the process of loading and unloading pressure, so that the electrical properties of the SWNTs filled with atoms change in the process of loading and unloading pressure. In view of the restorability of SWNT filled with Si atoms upon unloading, the filled SWNTs can be used to develop a new class of nano-electronic devices such as pressure sensor, relay and memory, etc.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.
文摘Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obviously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.U1304111), the Laboratory of Science and Technology on Combustion and Explosion (No.9140C3501021101), China Postdoctoral Science Foundation (No.2013M531361), and Jiangsu Planned Projects for Postdoctoral Research Funds (No.1201015B).
文摘Molecular dynamic simulation was employed to predict the melting points Tm of TNAD/HMX, TNAD/RDX, TNAD/DINA, and TNAD/DNP systems (tans-1,4,5,8- tetranitro-1,4,5,8-tetraazadacalin (TNAD), dinitropiperazine (DNP), cyclotetramethylenetetranitroamine (HMX), cyclotrimethylenetrinitramine (RDX), and N-nitrodihydroxyethylaminedinitrate (DINA)). Tm was determined from the inflexion point on the curve of mean specific volume vs. temperature. The result shows that the Tm values of TNAD/HMX, TNAD/RDX, and TNAD/DINA systems are 500, 536, and 488 K, respectively. The TNAD/DNP system has no obvious Tm value, which shows the system is insoluble. Using Tm, the solubility of the four systems was analyzed. The radial distribution functions of the four systems were analyzed and the main intermolecular forces between TNAD and other energetic components are short-range interactions. The better the solubility is, the stronger the intermoleenlar interaction is. In addition, the force field energy at different temperature was also analyzed to predict Tm of the four systems.
文摘Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates (KDP) solution at different temperatures. The water molecule was treated as a simple-point-charge model, while a seven-site model for the dihydrogen phosphate ion was adopted. The internal energy functions and the radial distribution functions of the solution were studied in detail. An unusually large local particle number density fluctuation was observed in the system at saturation temperature. It has been found that the specific heat of oversaturated solution is higher than that of unsaturated solution, which indicates the solution experiences a crystallization process below saturation temperature. The radial distribution function between the oxygen atom of water and the hydrogen atom of the dihydrogen phosphate ion shows a very strong hydrogen bond structure. There are strong interactions between potassium cation and oxygen atom of dihydrogen phosphate ion in KDP solution, and much more ion pairs were formed in saturated solution.
基金Project(51375113)supported by the National Natural Science Foundation of China
文摘Micro radial compression tests were carried out on cylindrical specimens of pure copper polycrystals with different grain sizes. Experimental results indicated that phenomena of decreasing forming force, increasing scatter of forming force and more irregular surface topography occurred with the increase of grain size. A modified surface model based on dislocations pile-up in surface layer grains, and a flow stress scattering formulation based on standard deviation and grain size distribution were proposed to analyze size effects on forming force in micro compression. The inhomogeneous deformation of surface layer grains was discussed by the main deformation manner of rotation. A good agreement with the experimental results was achieved.
基金Project(2010CB732103)supported by the National Basic Research Program of ChinaProject(51179092)supported by the National Natural Science Foundation of ChinaProject(2012-KY-02)supported by the State Key Laboratory of Hydroscience and Engineering,China
文摘Recently,the radial point interpolation meshfree method has gained popularity owing to its advantages in large deformation and discontinuity problems,however,the accuracy of this method depends on many factors and their influences are not fully investigated yet.In this work,three main factors,i.e.,the shape parameters,the influence domain size,and the nodal distribution,on the accuracy of the radial point interpolation method(RPIM)are systematically studied and conclusive results are obtained.First,the effect of shape parameters(R,q)of the multi-quadric basis function on the accuracy of RPIM is examined via global search.A new interpolation error index,closely related to the accuracy of RPIM,is proposed.The distribution of various error indexes on the R q plane shows that shape parameters q[1.2,1.8]and R[0,1.5]can give good results for general 3-D analysis.This recommended range of shape parameters is examined by multiple benchmark examples in 3D solid mechanics.Second,through numerical experiments,an average of 30 40 nodes in the influence domain of a Gauss point is recommended for 3-D solid mechanics.Third,it is observed that the distribution of nodes has significant effect on the accuracy of RPIM although it has little effect on the accuracy of interpolation.Nodal distributions with better uniformity give better results.Furthermore,how the influence domain size and nodal distribution affect the selection of shape parameters and how the nodal distribution affects the choice of influence domain size are also discussed.
文摘The paper is concerned with the fluid flow in the impeller side clearances of a centrifugal pump with volute cas-ing.The flow conditions in these small axial gaps are of significant importance for a number of effects such as disk friction,leakage losses or hydraulic axial thrust to name but a few.In the investigated single stage pump,the flow pattern in the volute turns out to be asymmetric even at design flow rate.To gain a detailed insight into the flow structure,numerical simulations of the complete pump including the impeller side clearances are accom-plished.Additionally,the hydraulic head and the radial pressure distributions in the impeller side clearances are measured and compared with the numerical results.Two configurations of the impeller,either with or without balancing holes,are examined.Moreover,three different operating points,i.e.:design point,part load or overload conditions are considered.In addition,analytical calculations are accomplished to determine the pressure distri-butions in the impeller side clearances.If accurate boundary conditions are available,the 1D flow models used in this paper can provide reasonable results for the radial static pressure distribution in the impeller side clearances.Furthermore,a counter rotating wake region develops in the rear impeller side clearances in absence of balancing holes which severely affects the inflow and outflow conditions of the cavity in circumferential direction.
基金supported by the General Program Youth of National Natural Science Foundation of China (20903098, 21073194, 21106146)State Key Laboratory of Multiphase Complex Systems (MPCS-2011-D-05)
文摘Ionic liquids (ILs) have been widely used in separation, catalysis, electrochemistry, etc., and one of the most outstanding characteristics is that ILs can be tailored and tuned for specific tasks. In order to design and make better use of ionic liquids, the structures and properties relationship is indispensable. Both molecular dynamics and Monte Carlo simulations have been proved useful to understand the behavior of molecules at the microscale and the properties of the system. However, the quality of such simulations depends on force field parameters describing the interactions between atoms. All-atom (AA) or the united-atom (UA) force fields will be chosen because of the demand for more exact results or the lower computational cost, respectively. In order to make a systematic comparison of the two force fields, molecular simulations for four kinds of acyclic guanidinium-based ionic liquids (cations: (R2N)2C=N+<, anion: nitric or perchloric acid) were performed based on the AA and the UA force fields in this work. AA force field parameters were derived from our previous work (Fluid Phase Equilib., 2008, 272: 1-7), and the UA parameters were proposed in this work. Molecular dynamics simulation results for the AA and UA force fields were compared. Simulation densities are very similar to each other. Center of mass radial distribution functions (RDFs), site to site RDFs and spatial distribution functions (SDFs) were also investigated to depict the microscopic structures of the ILs.
文摘The volute of a centrifugal compressor causes a non-uniform pressure distribution which leads to a radial force on the impeller. This force was measured using magnetic bearings. In addition, the radial force was estimated using the static pressure distribution measured at the impeller outlet. The impeller force was found to be the highest at choke, the lowest at the design flow and moderate at stall. The radial force determined from the pressure measurements was only slightly different from the force obtained from the bearing measurements. The rotational speed was seen to affect the force to some extent.
基金supported by the National Natural Science Foundation of China (21106146, 20976004, 20903098 and 21073194)
文摘Tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely applied in many fields. For better understanding the properties of [FEP]-based ionic liquids, the interactions between 1-hexyl-3-methylimidazolium ([hmim])[FEP] and small molecules were investigated by molecular dynamics simulations in this work. The small molecules are water, methanol and dimethyl ether. The united-atom (UA) force fields were proposed for methanol and dimethyl ether based on AMBER force field. The densities, enthalpies of vaporization, excess molar properties, and diffusion coefficients of the mixtures were calculated, as well as the microscopic structures characterized by radial distribution functions. Both of the results of the excess energies and microscopic properties show that the strongest interaction is between [hmim][FEP] and dimethyl ether, whereas the interaction between [hmim][FEP] and water is the weakest. Moreover, [hmim][FEP] is more hydrophobic than [hmim] hexafluorophosphate ([PF6]), and the three solutes are mainly distributed around [FEP] anion.
基金supported by the Natural Science Foundation of Shandong Province(ZR2014EMQ006)the Postdoctoral Science Foundation of China(2014M551983)+2 种基金the Open Foundation of National Engineering Research Center of Electromagnetic Radiation Control Materials(ZYGX2014K003-1)the Postdoctoral Applied Research Foundation of Qingdao City,the Qingdao Science and Technology Program(14-2-4-27-jch)the Fundamental Research Funds for the Central Universities(14CX02019A)
文摘Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes(SWNTs). It is shown that the filled argon(Ar) and silicon(Si) atoms can effectively improve the resistance to high pressure and radial elasticity of SWNT, which may attribute to the strong repulsive force from the filled Ar(Si) atoms. However, due to the strong interaction of Cu atoms, filling Cu atoms deteriorate SWNT's radial elasticity. In addition, it is found that the phase transitions of the atoms filled in SWNT occur in the process of loading and unloading pressure, so that the electrical properties of the SWNTs filled with atoms change in the process of loading and unloading pressure. In view of the restorability of SWNT filled with Si atoms upon unloading, the filled SWNTs can be used to develop a new class of nano-electronic devices such as pressure sensor, relay and memory, etc.