The coexisting densities of equilibrium liquid and vapor phases,density profile,interfacial thickness and surface tension of homonuclear diatomic molecular fluids were studied by using the isothermal-isochoric molecul...The coexisting densities of equilibrium liquid and vapor phases,density profile,interfacial thickness and surface tension of homonuclear diatomic molecular fluids were studied by using the isothermal-isochoric molecular dynamics（MD）simulation method.It was found that the equilibrium densities of liquid and vapor phases were in agreement with the results from Monte Carlo（MC）simulation.The thickness of Liquid-vapor interface increased as temperature went up,but surface tension showed the opposite tendency.The influence of temperature on interfacial thickness was stronger in the range of higher reduced temperature.In addition,the molecular anisotropy also had an effect on interfacial properties of homonuclear diatomic molecular fluids.展开更多
In the smoothed particle hydrodynamics (SPH) method, a meshless interpolation scheme is needed for the unknown function in order to discretize the governing equation.A particle approximation method has so far been use...In the smoothed particle hydrodynamics (SPH) method, a meshless interpolation scheme is needed for the unknown function in order to discretize the governing equation.A particle approximation method has so far been used for this purpose.Traditional particle interpolation (TPI) is simple and easy to do, but its low accuracy has become an obstacle to its wider application.This can be seen in the cases of particle disorder arrangements and derivative calculations.There are many different methods to improve accuracy, with the moving least square (MLS) method one of the most important meshless interpolation methods.Unfortunately, it requires complex matrix computing and so is quite time-consuming.The authors developed a simpler scheme, called higher-order particle interpolation (HPI).This scheme can get more accurate derivatives than the MLS method, and its function value and derivatives can be obtained simultaneously.Although this scheme was developed for the SPH method, it has been found useful for other meshless methods.展开更多
An equation of state （EOS） for square-well chain fluids with variable range （SWCF-VR） developed based on statistical mechanics for chemical association was employed for the calculations of pressure-volume-temperat...An equation of state （EOS） for square-well chain fluids with variable range （SWCF-VR） developed based on statistical mechanics for chemical association was employed for the calculations of pressure-volume-temperature （pVT） and phase equilibrium of pure ionic liquids （ILs） and their mixtures. The new molecular parameters for 23 ILs were obtained by fitting their experimental density data over a wide temperature and pressure ranges. The mo- lecular parameters of ILs composed of homologous organic cation and an identical anion such as [Cxmim][NTf2] are good linear with respect to their molecular weight, indicating that the molecular parameters of homologous substances, subsequently p VT and vapor-liquid equilibria vapor-liquid equilibria （VLE） can be predicted using the generalized parameter when no experimental data were available. The new set of parameters were satisfactorily used for calculations of the property of solvent and ILs mixture and the solubility of gas in various ILs at low pressure only using one temperature-independent binary interaction parameter.展开更多
For the magnetized fluidized bed(MFB)with the binary mixture of Geldart-B magnetizable and nonmagnetizable particles,the magnetically induced segregation between these two kinds of particles occurs at high magnetic fi...For the magnetized fluidized bed(MFB)with the binary mixture of Geldart-B magnetizable and nonmagnetizable particles,the magnetically induced segregation between these two kinds of particles occurs at high magnetic field intensities(H),leading to the deterioration of the fluidization quality.The critical intensity(H_(ms))above which such segregation commences varies with the gas velocity(U_g).This work focuses on establishing a segregation model to theoretically derive the H_(ms)–U_g relationship.In a magnetic field,the magnetizable particles form agglomerates.The magnetically induced segregation in essence refers to the size segregation of the binary mixture of agglomerates and nonmagnetizable particles.Consequently,the segregation model was established in two steps:first,the size of agglomerates(d_A)was calculated by the force balance model;then,the H_(ms)–U_g relationship was obtained by substituting the expression of d_Ainto the basic size segregation model for binary mixtures.As per the force balance model,the cohesive and collision forces were 1_2 orders of magnitude greater than the other forces exerted on the agglomerates.Therefore,the balance between these two forces largely determined d_A.The calculated d_A increased with increasing H and decreasing U_g,agreeing qualitatively with the experimental observation.The calculated H_(ms)–U_ g relationship agreed reasonably with the experimental data,indicating that the present segregation model could predict well the segregation behavior in the MFB with the binary mixture.展开更多
We have investigated the properties of cellulose diacetate in solution by using laser light scattering. The cellulose diacetate molecules can form micelles and micellar clusters in acetone besides the individual chain...We have investigated the properties of cellulose diacetate in solution by using laser light scattering. The cellulose diacetate molecules can form micelles and micellar clusters in acetone besides the individual chains. As the concentration increases, the average hydrodynamic radius （Rh） linearly increases, whereas the ratio of gyration radius to hydrodynamic radins 〈Rg〉/〈Rh〉 linearly decreases. It indicates that the micelles associate and form micellar clusters due to the intermolecular interactions.展开更多
文摘The coexisting densities of equilibrium liquid and vapor phases,density profile,interfacial thickness and surface tension of homonuclear diatomic molecular fluids were studied by using the isothermal-isochoric molecular dynamics（MD）simulation method.It was found that the equilibrium densities of liquid and vapor phases were in agreement with the results from Monte Carlo（MC）simulation.The thickness of Liquid-vapor interface increased as temperature went up,but surface tension showed the opposite tendency.The influence of temperature on interfacial thickness was stronger in the range of higher reduced temperature.In addition,the molecular anisotropy also had an effect on interfacial properties of homonuclear diatomic molecular fluids.
基金supported by the National Natural Science Foundation of China(Grant No.21003037)the National Science Foundation of the Education Department of Henan Province(No.13A150085)
基金Supported by the National Natural Science Foundation of China under Grant No.10572041,50779008Doctoral Fund of Ministry of Education of China under Grant No.20060217009
文摘In the smoothed particle hydrodynamics (SPH) method, a meshless interpolation scheme is needed for the unknown function in order to discretize the governing equation.A particle approximation method has so far been used for this purpose.Traditional particle interpolation (TPI) is simple and easy to do, but its low accuracy has become an obstacle to its wider application.This can be seen in the cases of particle disorder arrangements and derivative calculations.There are many different methods to improve accuracy, with the moving least square (MLS) method one of the most important meshless interpolation methods.Unfortunately, it requires complex matrix computing and so is quite time-consuming.The authors developed a simpler scheme, called higher-order particle interpolation (HPI).This scheme can get more accurate derivatives than the MLS method, and its function value and derivatives can be obtained simultaneously.Although this scheme was developed for the SPH method, it has been found useful for other meshless methods.
基金Supported by the National Natural Science Foundation of China （20876041, 20736002）, the National Basic Research Program of China （2009CB219902）, Program for Changjiang Scholars and Innovative Research Team in University of China （IRT0721） and the 111 Project of China （B08021）.
文摘An equation of state （EOS） for square-well chain fluids with variable range （SWCF-VR） developed based on statistical mechanics for chemical association was employed for the calculations of pressure-volume-temperature （pVT） and phase equilibrium of pure ionic liquids （ILs） and their mixtures. The new molecular parameters for 23 ILs were obtained by fitting their experimental density data over a wide temperature and pressure ranges. The mo- lecular parameters of ILs composed of homologous organic cation and an identical anion such as [Cxmim][NTf2] are good linear with respect to their molecular weight, indicating that the molecular parameters of homologous substances, subsequently p VT and vapor-liquid equilibria vapor-liquid equilibria （VLE） can be predicted using the generalized parameter when no experimental data were available. The new set of parameters were satisfactorily used for calculations of the property of solvent and ILs mixture and the solubility of gas in various ILs at low pressure only using one temperature-independent binary interaction parameter.
基金Supported by the National Natural Science Foundation of China(21325628)the Major Research Plan of the National Natural Science Foundation of China(91334108)the Scientific Instrument Developing Project of the Chinese Academy of Sciences(YZ201641)
文摘For the magnetized fluidized bed(MFB)with the binary mixture of Geldart-B magnetizable and nonmagnetizable particles,the magnetically induced segregation between these two kinds of particles occurs at high magnetic field intensities(H),leading to the deterioration of the fluidization quality.The critical intensity(H_(ms))above which such segregation commences varies with the gas velocity(U_g).This work focuses on establishing a segregation model to theoretically derive the H_(ms)–U_g relationship.In a magnetic field,the magnetizable particles form agglomerates.The magnetically induced segregation in essence refers to the size segregation of the binary mixture of agglomerates and nonmagnetizable particles.Consequently,the segregation model was established in two steps:first,the size of agglomerates(d_A)was calculated by the force balance model;then,the H_(ms)–U_g relationship was obtained by substituting the expression of d_Ainto the basic size segregation model for binary mixtures.As per the force balance model,the cohesive and collision forces were 1_2 orders of magnitude greater than the other forces exerted on the agglomerates.Therefore,the balance between these two forces largely determined d_A.The calculated d_A increased with increasing H and decreasing U_g,agreeing qualitatively with the experimental observation.The calculated H_(ms)–U_ g relationship agreed reasonably with the experimental data,indicating that the present segregation model could predict well the segregation behavior in the MFB with the binary mixture.
基金ACKNOWLEDGMENTS This work was supported by China Tobacco Guangdong Industrial Co., Ltd., National Natural Science Foundation of China （No21234003 and No.51303059）, and the Fundamental Research Funds for Central Universities.
文摘We have investigated the properties of cellulose diacetate in solution by using laser light scattering. The cellulose diacetate molecules can form micelles and micellar clusters in acetone besides the individual chains. As the concentration increases, the average hydrodynamic radius （Rh） linearly increases, whereas the ratio of gyration radius to hydrodynamic radins 〈Rg〉/〈Rh〉 linearly decreases. It indicates that the micelles associate and form micellar clusters due to the intermolecular interactions.
