Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures a...Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.展开更多
A modified Rushton impeller with two circular covering-plates mounted on the upper and lower sides of the blades was designed.There are gaps between the plates and the blades.The turbulent hydrodynamics was analyzed b...A modified Rushton impeller with two circular covering-plates mounted on the upper and lower sides of the blades was designed.There are gaps between the plates and the blades.The turbulent hydrodynamics was analyzed by the computational fluid dynamics(CFD) method.Firstly,the reliability of the numerical model and simulation method was verified by comparing with the experimental results from literature.Subsequently,the power consumption,flow pattern,mean velocity and mixing time of the covering-plate Rushton impeller(RT-C) were studied and compared with the standard Rushton impeller(RT) operated under the same conditions.Results show that the power consumption can be decreased about 18%.Compared with the almost unchanged flow field in the lower stirred tank,the mean velocity was increased at the upper half of the stirred tank.And in the impeller region,the mean axial and radial velocities were increased,the mean tangential velocity was decreased.In addition,the average mixing time of RT-C was shortened about 4.14% than the counterpart of RT.The conclusions obtained here indicated that RT-C has a more effective mixing performance and it can be used as an alternative of RT in the process industries.展开更多
This paper summarizes some of the typical riser vortex-induced vibration （VIV） problems in subsea oil and gas developments, and presents the corresponding computational fluid dynamics （CFD） time domain simula- tio...This paper summarizes some of the typical riser vortex-induced vibration （VIV） problems in subsea oil and gas developments, and presents the corresponding computational fluid dynamics （CFD） time domain simula- tion results to address these problems. First, the CFD time domain simulation approach was applied to analyze the wake field behind a stationary cylinder and a vibrating cylinder. Then a vertical riser VIV response under uniform current was studied. The VIV response time histories revealed some valuable clues that could lead to explanation of the higher harmonics. After that, a vertical riser VIV response under shear current was investigated. A 3 000 ft （1 ft=-0.304 8 m） water depth top tensioned riser was sized, and its VIV responses under uniform and shear current were studied. Then this paper continues to discuss one catenary flexible riser VIV response during normal lay. Last, the time domain simulation approach was applied to a partially submerged flexible jumper, to study the jumper VIV behavior, and dynamic motion envelopes. It was demonstrated that the time domain simulation ap- proach is able to disclose details of the flow field, vortex shedding pattern, and riser dynamic behavior, and han- dle different tvoes of risers under different Woe of currents.展开更多
Computational fluid dynamics is an efficient numerical approach for spray atomization study, but it is challenging to accurately capture the gas-liquid interface. In this work, an accurate conservative level set metho...Computational fluid dynamics is an efficient numerical approach for spray atomization study, but it is challenging to accurately capture the gas-liquid interface. In this work, an accurate conservative level set method is intro- duced to accurately track the gas-liquid interfaces in liquid atomization. To validate the capability of this method, binary drop collision and drop impacting on liquid film are investigated. The results are in good agreement with experiment observations. In addition, primary atomization （swirling sheet atomization） is studied using this method. To the swirling sheet atomization, it is found that Rayleigh-Taylor instability in the azimuthal direction causes the primary breakup of liquid sheet and complex vortex structures are clustered around the rim of the liq- uid sheet. The effects of central gas velocity and liquid-gas density ratio on atomization are also investigated. This work lays a solid foundation for further studvin~ the mechanism of s^rav atomization.展开更多
Crimped ribbon flame arresters are important safety devices in the chemical industry, especially for the danger- ous situations. Although proper design of arresters by the numerical simulation method is promising, its...Crimped ribbon flame arresters are important safety devices in the chemical industry, especially for the danger- ous situations. Although proper design of arresters by the numerical simulation method is promising, its reliabil- ity and accuracy are dependent upon the mathematical model. In this work, an integrated mathematical model for the microchannel in the crimped ribbon flame attesters was set up; the fluid flow behavior and the sensitiv- ities of four chemical kinetics mechanisms of propane-air on the accuracy were analysed. It is shown that turbu- lence is predominant in the microchannel of the crimped ribbon flame arresters under the defiagration and detonation conditions, and a new quenching criterion for the numerical simulation is proposed. The kinetics mechanism of Mansouri et al. among the four ones is the most accurate due to the best agreement of the pre- dicted outlet temperature at the experimental flameproof velocity with the autoignition temperature of propane-air. The species mass fraction profiles and the temperature distribution, which are too difficult to mea- sure due to the tiny dimension of the microchannel in experiments, are captured. The fundamental insights into chemical reactions and heat loss are well portrayed. It can be concluded that the integrated mathematical model established in this work can be used as a reliable tool for modeling, selecting and designing such type of crimped ribbon flame attesters with the propane-air medium in the future.展开更多
In order to determine how a roadway withstands a momentum wave and determinethe extent of damage to rock surrounding the roadway under different force wavepeak impacts,the roadway dynamic response state was analysed u...In order to determine how a roadway withstands a momentum wave and determinethe extent of damage to rock surrounding the roadway under different force wavepeak impacts,the roadway dynamic response state was analysed using numerical simulationmethod.The roadway's critical peak force wave and fracture region under dynamicwave action were put forward.It is concluded that the method has practical value to roadwaysupport and rockburst prevention.展开更多
Based on the immersed boundary method （IBM） and the finite volume optimized pre-factored compact （FVOPC） scheme, a numerical simulation of noise propagation inside and outside the casing of a cross flow fan is est...Based on the immersed boundary method （IBM） and the finite volume optimized pre-factored compact （FVOPC） scheme, a numerical simulation of noise propagation inside and outside the casing of a cross flow fan is estab- lished. The unsteady linearized Euler equations are solved to directly simulate the aero-acoustic field. In order to validate the FVOPC scheme, a simulation case： one dimensional linear wave propagation problem is carried out using FVOPC scheme, DRP scheme and HOC scheme. The result of FVOPC is in good agreement with the ana- lytic solution and it is better than the results of DRP and HOC schemes, the FVOPC is less dispersion and dissi- pation than DRP and HOC schemes. Then, numerical simulation of noise propagation problems is performed. The noise field of 36 compact rotating noise sources is obtained with the rotating velocity of 1000r/min. The PML absorbing boundary condition is applied to the sound far field boundary condition for depressing the numerical reflection. Wall boundary condition is applied to the casing. The results show that there are reflections on the casing wall and sound wave interference in the field. The FVOPC with the IBM is suitable for noise propagation problems under the complex geometries for depressing the dispersion and dissipation, and also keeping the high order precision.展开更多
A molecular dynamical simulation method is used to investigate the diffusion of the two-dimensional magnetized dusty plasmas. The effects of charge and mass of the particles, as well as the external magnetic field are...A molecular dynamical simulation method is used to investigate the diffusion of the two-dimensional magnetized dusty plasmas. The effects of charge and mass of the particles, as well as the external magnetic field are discussed in detail It is shown that, relative to the mass of particulate, the charge and magnetic field have a more considerable effect on the diffusion process, particularly on the resulting structure of the system. The dependence of diffusion coecient on the temperature is shown to be linearly changed over a wide range of temperature.展开更多
文摘Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.
基金Supported by the Key Development Foundation of Shandong province(2016GGX103035)
文摘A modified Rushton impeller with two circular covering-plates mounted on the upper and lower sides of the blades was designed.There are gaps between the plates and the blades.The turbulent hydrodynamics was analyzed by the computational fluid dynamics(CFD) method.Firstly,the reliability of the numerical model and simulation method was verified by comparing with the experimental results from literature.Subsequently,the power consumption,flow pattern,mean velocity and mixing time of the covering-plate Rushton impeller(RT-C) were studied and compared with the standard Rushton impeller(RT) operated under the same conditions.Results show that the power consumption can be decreased about 18%.Compared with the almost unchanged flow field in the lower stirred tank,the mean velocity was increased at the upper half of the stirred tank.And in the impeller region,the mean axial and radial velocities were increased,the mean tangential velocity was decreased.In addition,the average mixing time of RT-C was shortened about 4.14% than the counterpart of RT.The conclusions obtained here indicated that RT-C has a more effective mixing performance and it can be used as an alternative of RT in the process industries.
文摘This paper summarizes some of the typical riser vortex-induced vibration （VIV） problems in subsea oil and gas developments, and presents the corresponding computational fluid dynamics （CFD） time domain simula- tion results to address these problems. First, the CFD time domain simulation approach was applied to analyze the wake field behind a stationary cylinder and a vibrating cylinder. Then a vertical riser VIV response under uniform current was studied. The VIV response time histories revealed some valuable clues that could lead to explanation of the higher harmonics. After that, a vertical riser VIV response under shear current was investigated. A 3 000 ft （1 ft=-0.304 8 m） water depth top tensioned riser was sized, and its VIV responses under uniform and shear current were studied. Then this paper continues to discuss one catenary flexible riser VIV response during normal lay. Last, the time domain simulation approach was applied to a partially submerged flexible jumper, to study the jumper VIV behavior, and dynamic motion envelopes. It was demonstrated that the time domain simulation ap- proach is able to disclose details of the flow field, vortex shedding pattern, and riser dynamic behavior, and han- dle different tvoes of risers under different Woe of currents.
基金the National Natural Science Foundation of China(51176170,51276163)the Zhejiang Provincial Natural Science Foundation for Distinguished Young Scholars(LR12E06001)supported by the Fundamental Research Funds for the Central Universities
文摘Computational fluid dynamics is an efficient numerical approach for spray atomization study, but it is challenging to accurately capture the gas-liquid interface. In this work, an accurate conservative level set method is intro- duced to accurately track the gas-liquid interfaces in liquid atomization. To validate the capability of this method, binary drop collision and drop impacting on liquid film are investigated. The results are in good agreement with experiment observations. In addition, primary atomization （swirling sheet atomization） is studied using this method. To the swirling sheet atomization, it is found that Rayleigh-Taylor instability in the azimuthal direction causes the primary breakup of liquid sheet and complex vortex structures are clustered around the rim of the liq- uid sheet. The effects of central gas velocity and liquid-gas density ratio on atomization are also investigated. This work lays a solid foundation for further studvin~ the mechanism of s^rav atomization.
基金Supported by the National Key Research and Development Program of China(2016YFB0301701)the National Natural Science Foundation of China(21706268+4 种基金9143411421376254)the Postdoctoral Science Foundation of Qingdao Municipal Government(Y7330419DM)the Instrument Developing Project of the Chinese Academy of Sciences(YZ201641)State Key Laboratory of Safety and Control for Chemicals of China
文摘Crimped ribbon flame arresters are important safety devices in the chemical industry, especially for the danger- ous situations. Although proper design of arresters by the numerical simulation method is promising, its reliabil- ity and accuracy are dependent upon the mathematical model. In this work, an integrated mathematical model for the microchannel in the crimped ribbon flame attesters was set up; the fluid flow behavior and the sensitiv- ities of four chemical kinetics mechanisms of propane-air on the accuracy were analysed. It is shown that turbu- lence is predominant in the microchannel of the crimped ribbon flame arresters under the defiagration and detonation conditions, and a new quenching criterion for the numerical simulation is proposed. The kinetics mechanism of Mansouri et al. among the four ones is the most accurate due to the best agreement of the pre- dicted outlet temperature at the experimental flameproof velocity with the autoignition temperature of propane-air. The species mass fraction profiles and the temperature distribution, which are too difficult to mea- sure due to the tiny dimension of the microchannel in experiments, are captured. The fundamental insights into chemical reactions and heat loss are well portrayed. It can be concluded that the integrated mathematical model established in this work can be used as a reliable tool for modeling, selecting and designing such type of crimped ribbon flame attesters with the propane-air medium in the future.
基金Supported by the National Key Technology R&D Program in 11 th Five Years Plan of China(2006BAK03B06)
文摘In order to determine how a roadway withstands a momentum wave and determinethe extent of damage to rock surrounding the roadway under different force wavepeak impacts,the roadway dynamic response state was analysed using numerical simulationmethod.The roadway's critical peak force wave and fracture region under dynamicwave action were put forward.It is concluded that the method has practical value to roadwaysupport and rockburst prevention.
基金the university doctorate fund of China(Grant No.20060487036)the National Natural Science Foundation of China (Grant No.50676035)
文摘Based on the immersed boundary method （IBM） and the finite volume optimized pre-factored compact （FVOPC） scheme, a numerical simulation of noise propagation inside and outside the casing of a cross flow fan is estab- lished. The unsteady linearized Euler equations are solved to directly simulate the aero-acoustic field. In order to validate the FVOPC scheme, a simulation case： one dimensional linear wave propagation problem is carried out using FVOPC scheme, DRP scheme and HOC scheme. The result of FVOPC is in good agreement with the ana- lytic solution and it is better than the results of DRP and HOC schemes, the FVOPC is less dispersion and dissi- pation than DRP and HOC schemes. Then, numerical simulation of noise propagation problems is performed. The noise field of 36 compact rotating noise sources is obtained with the rotating velocity of 1000r/min. The PML absorbing boundary condition is applied to the sound far field boundary condition for depressing the numerical reflection. Wall boundary condition is applied to the casing. The results show that there are reflections on the casing wall and sound wave interference in the field. The FVOPC with the IBM is suitable for noise propagation problems under the complex geometries for depressing the dispersion and dissipation, and also keeping the high order precision.
基金Supported by National Magnetic Confinement Fusion Science Program under Grant No.2013GB111005the Foundation of Civil Aviation University of China under Grant No.08QD07X
文摘A molecular dynamical simulation method is used to investigate the diffusion of the two-dimensional magnetized dusty plasmas. The effects of charge and mass of the particles, as well as the external magnetic field are discussed in detail It is shown that, relative to the mass of particulate, the charge and magnetic field have a more considerable effect on the diffusion process, particularly on the resulting structure of the system. The dependence of diffusion coecient on the temperature is shown to be linearly changed over a wide range of temperature.
