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
By virtue of the squeezing-rotating entangled representation, we mainly establish the new two-mode phase operator and phase angle operat, or, which is a general form including the foregoing formalist in two-mode Fock ...By virtue of the squeezing-rotating entangled representation, we mainly establish the new two-mode phase operator and phase angle operat, or, which is a general form including the foregoing formalist in two-mode Fock space. In addition, the corresponding phase distribution function is given in the entangled representation. In terms of this definition, we also analyze the phase behavior of some simple two-mode states such as squeezing-rotatlng coherent state, squeezing-rotating vacuum state, and so on. It is found that the results exactly agree with the foregoing phase theory.展开更多
The diffusion of C4-24 alkanes, aromatics and cycloalkanes in FAU and MFI zeolites were studied systemati- cally by molecular simulation. The basic data on diffusion energy barriers and the diffusion characteristics o...The diffusion of C4-24 alkanes, aromatics and cycloalkanes in FAU and MFI zeolites were studied systemati- cally by molecular simulation. The basic data on diffusion energy barriers and the diffusion characteristics of alkanes, cyclo- alkanes and aromatics in FAU and MFI zeolites were obtained. It was found out that the 12-member-ring openings between the two adjacent super cages limited the diffusion of hydrocarbons in FAU zeolites, and the hydrocarbon molecules diffused more easily in the intersections of MFI zeolite channels than in the straight channels between the intersections. It was more difficult for the molecules to diffuse in the sinusoidal channel of the MFI zeolite than in the straight channel because of the atoms at the comer of sinusoidal channel. The diffusion of three kinds of C6 alkanes was studied by gravity sorption method. The simulation results were well consistent with the experimental results, indicating that the simulation results were con- vincing.展开更多
This paper is devoted to the probabilistic stability analysis of a tunnel face excavated in a two-layer soil. The interface of the soil layers is assumed to be positioned above the tunnel roof. In the framework of lim...This paper is devoted to the probabilistic stability analysis of a tunnel face excavated in a two-layer soil. The interface of the soil layers is assumed to be positioned above the tunnel roof. In the framework of limit analysis, a rotational failure mechanism is adopted to describe the face failure considering different shear strength parameters in the two layers. The surrogate Kriging model is introduced to replace the actual performance function to perform a Monte Carlo simulation. An active learning function is used to train the Kriging model which can ensure an efficient tunnel face failure probability prediction without loss of accuracy. The deterministic stability analysis is given to validate the proposed tunnel face failure model. Subsequently, the number of initial sampling points, the correlation coefficient, the distribution type and the coefficient of variability of random variables are discussed to show their influences on the failure probability. The proposed approach is an advisable alternative for the tunnel face stability assessment and can provide guidance for tunnel design.展开更多
The microscopic mechanism of nine experimentally observed bands in ^178W is investigated using the particle-number conserving method of the cranked shell model with monopole and quadrupole paring interactions. The exp...The microscopic mechanism of nine experimentally observed bands in ^178W is investigated using the particle-number conserving method of the cranked shell model with monopole and quadrupole paring interactions. The experimental results, including the moments of inertia and angular momentum alignments of nine bands in ^178W, are reproduced well by the particle-number conserving calculations, in which no free parameter is involved. Calculations demonstrate that occurrence of sharp backbending comes mainly from the contribution of high-j intruder orbitals vi13/2 or πh11/2 and their interference effect with orbitals near the Fermi surface. Theω variation of the occupation probability of each cranked orbital and the contribution to moment of inertia from each cranked orbital are analyzed.展开更多
The nucleon electromagnetic form factors are investigated within a simple diquark-quark model using the light-front formalism. In this model, baryon is described as a bound state of one quark and one clustering diquar...The nucleon electromagnetic form factors are investigated within a simple diquark-quark model using the light-front formalism. In this model, baryon is described as a bound state of one quark and one clustering diquark. The calculational results are compared with the experimental ones. We also regard the quarks in a baryon as pointlike constituent quarks.展开更多
基金国家自然科学基金(6117212761401001)+4 种基金高等学校博士学科点专项科研基金(20113401110006)安徽省自然科学基金(1508085MF120)资助Supported by National Natural Science Foundation of China(6117212761401001)Specialized Research Fund for the Doctoral Program of Higher Education of China(20113401110006)and Anhui Provincial Natural Science Foundation(1508085MF120)
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By virtue of the squeezing-rotating entangled representation, we mainly establish the new two-mode phase operator and phase angle operat, or, which is a general form including the foregoing formalist in two-mode Fock space. In addition, the corresponding phase distribution function is given in the entangled representation. In terms of this definition, we also analyze the phase behavior of some simple two-mode states such as squeezing-rotatlng coherent state, squeezing-rotating vacuum state, and so on. It is found that the results exactly agree with the foregoing phase theory.
基金the key Project of Chinese National Programs for Fundamental Research and Development (973 Program) (No.2010CB732301) for financial supports
文摘The diffusion of C4-24 alkanes, aromatics and cycloalkanes in FAU and MFI zeolites were studied systemati- cally by molecular simulation. The basic data on diffusion energy barriers and the diffusion characteristics of alkanes, cyclo- alkanes and aromatics in FAU and MFI zeolites were obtained. It was found out that the 12-member-ring openings between the two adjacent super cages limited the diffusion of hydrocarbons in FAU zeolites, and the hydrocarbon molecules diffused more easily in the intersections of MFI zeolite channels than in the straight channels between the intersections. It was more difficult for the molecules to diffuse in the sinusoidal channel of the MFI zeolite than in the straight channel because of the atoms at the comer of sinusoidal channel. The diffusion of three kinds of C6 alkanes was studied by gravity sorption method. The simulation results were well consistent with the experimental results, indicating that the simulation results were con- vincing.
基金Projects supported by the China Scholarship Council
文摘This paper is devoted to the probabilistic stability analysis of a tunnel face excavated in a two-layer soil. The interface of the soil layers is assumed to be positioned above the tunnel roof. In the framework of limit analysis, a rotational failure mechanism is adopted to describe the face failure considering different shear strength parameters in the two layers. The surrogate Kriging model is introduced to replace the actual performance function to perform a Monte Carlo simulation. An active learning function is used to train the Kriging model which can ensure an efficient tunnel face failure probability prediction without loss of accuracy. The deterministic stability analysis is given to validate the proposed tunnel face failure model. Subsequently, the number of initial sampling points, the correlation coefficient, the distribution type and the coefficient of variability of random variables are discussed to show their influences on the failure probability. The proposed approach is an advisable alternative for the tunnel face stability assessment and can provide guidance for tunnel design.
基金National Natural Science Foundation of China under Grant No.10675006
文摘The microscopic mechanism of nine experimentally observed bands in ^178W is investigated using the particle-number conserving method of the cranked shell model with monopole and quadrupole paring interactions. The experimental results, including the moments of inertia and angular momentum alignments of nine bands in ^178W, are reproduced well by the particle-number conserving calculations, in which no free parameter is involved. Calculations demonstrate that occurrence of sharp backbending comes mainly from the contribution of high-j intruder orbitals vi13/2 or πh11/2 and their interference effect with orbitals near the Fermi surface. Theω variation of the occupation probability of each cranked orbital and the contribution to moment of inertia from each cranked orbital are analyzed.
基金The project supported by the Natural Science Foundation of Hebei Province of China under Grant No. A2005000535
文摘The nucleon electromagnetic form factors are investigated within a simple diquark-quark model using the light-front formalism. In this model, baryon is described as a bound state of one quark and one clustering diquark. The calculational results are compared with the experimental ones. We also regard the quarks in a baryon as pointlike constituent quarks.