The non-random two liquids （NRTL） equation together with the Pitzer/Curl Virial equation of state are used to investigate the simultaneous representation of excess enthalpies （h^E） and vapour-liquid equilibria （...The non-random two liquids （NRTL） equation together with the Pitzer/Curl Virial equation of state are used to investigate the simultaneous representation of excess enthalpies （h^E） and vapour-liquid equilibria （VLE） and the VLE prediction from h^E data. The calculation strategy for properly determining NRTL parameters and the effect of their temperature dependence on the simultaneous correlation of h^E and VLE data and the VLE extrapolation are analysed in detail.展开更多
Molecular dynamics（MD） simulation was performed to investigate the influence of external electric field on the vapottr-liquid interface of the bubble during the process of toluene separation by air flotation. The ph...Molecular dynamics（MD） simulation was performed to investigate the influence of external electric field on the vapottr-liquid interface of the bubble during the process of toluene separation by air flotation. The physico- chemical properties of vapour-liquid interface, surface tension, probability of a hydrogen bonding near the vapour- liquid interface and the viscosity of liquid phase caused by external electric field were analyzed. The results show that the angle between the water molecule dipole moment and the normal z axis in the vapour phase changes smaller when the external electric field is applied. The surface tension and the probability of hydrogen bonding near the vapour-liquid interface increase with the increase of electric field strength. And the viscosity also increases tinder an external electric field. The results confirm that the external electric field has a positive effect on the performance of bubbles in air flotation, which may provide useful guidance for the combination of electric field and air flotation technology.展开更多
The selection and design of an optimal solvent for extractive distillation require reliable vapour-liquid phase equilibrium data and knowledge of extraction mechanisms.Compared with time-consuming experiments,molecula...The selection and design of an optimal solvent for extractive distillation require reliable vapour-liquid phase equilibrium data and knowledge of extraction mechanisms.Compared with time-consuming experiments,molecular simulation presents great potential in research on the properties of fluids.Therefore,in this work,Gibbs ensemble Monte Carlo was applied to successfully predict the vapour-liquid phase equilibrium data of binary and ternary systems containing benzene,thiophene and N,Ndimethylformamide(DMF) at P=101.3 kPa.The explicit hydrogen version of the transferable potentials for phase equilibria potential model was chosen for benzene and thiophene,whereas the OPLS potential model was selected for DMF.The predicted phase diagrams were compared with experimental data and the UNIQUAC thermodynamic model.A good agreement was obtained,which corroborated the validity of the potential models.In addition,the extraction mechanism was explored by radial distribution function(RDF) of the liquid-phase structure.The RDFs showed that thiophene and benzene shared a similar liquidphase structure because of the intermolecular interaction.The distinct difference between the RDFs of DMF/benzene and those of DMF/thiophene is that the oxygen atom of DMF is more associated with hydrogen atoms of thiophene than that of benzene,which may be responsible for the extraction effect of DMF.展开更多
The controllable growth of three different morphologies of AlN nanostructures （nanorod, nanotip and nanocrater） arrays are successfully realized by using chemical vapour deposition （CVD） technology. All three nano...The controllable growth of three different morphologies of AlN nanostructures （nanorod, nanotip and nanocrater） arrays are successfully realized by using chemical vapour deposition （CVD） technology. All three nanostructures are of single crystal h-AlN with a growth orientation of [001]. Their growth is attributed to the vapour-liquid-solid （VLS） mechanism. To investigate the factors affecting field emission （FE） properties of AlN nanostructures, we compare their FE behaviours in several aspects. Experimental results show that AIN nanocrater arrays possess the best FE properties, such as a threshold field of 7.2 V/μm and an emission current fluctuation lower than 4%. Moreover, the three AlN nanostructures all have good field emission properties compared with a number of other excellent cathode nanomaterials, which suggests that they are future promising FE nanomaterials.展开更多
基金Supported by Deutsche Forschungsgemeinschaft(DFG) (LE 886/4-1)
文摘The non-random two liquids （NRTL） equation together with the Pitzer/Curl Virial equation of state are used to investigate the simultaneous representation of excess enthalpies （h^E） and vapour-liquid equilibria （VLE） and the VLE prediction from h^E data. The calculation strategy for properly determining NRTL parameters and the effect of their temperature dependence on the simultaneous correlation of h^E and VLE data and the VLE extrapolation are analysed in detail.
基金Supported by the National Natural Science Foundation of China（No. 51408525）.
文摘Molecular dynamics（MD） simulation was performed to investigate the influence of external electric field on the vapottr-liquid interface of the bubble during the process of toluene separation by air flotation. The physico- chemical properties of vapour-liquid interface, surface tension, probability of a hydrogen bonding near the vapour- liquid interface and the viscosity of liquid phase caused by external electric field were analyzed. The results show that the angle between the water molecule dipole moment and the normal z axis in the vapour phase changes smaller when the external electric field is applied. The surface tension and the probability of hydrogen bonding near the vapour-liquid interface increase with the increase of electric field strength. And the viscosity also increases tinder an external electric field. The results confirm that the external electric field has a positive effect on the performance of bubbles in air flotation, which may provide useful guidance for the combination of electric field and air flotation technology.
文摘The selection and design of an optimal solvent for extractive distillation require reliable vapour-liquid phase equilibrium data and knowledge of extraction mechanisms.Compared with time-consuming experiments,molecular simulation presents great potential in research on the properties of fluids.Therefore,in this work,Gibbs ensemble Monte Carlo was applied to successfully predict the vapour-liquid phase equilibrium data of binary and ternary systems containing benzene,thiophene and N,Ndimethylformamide(DMF) at P=101.3 kPa.The explicit hydrogen version of the transferable potentials for phase equilibria potential model was chosen for benzene and thiophene,whereas the OPLS potential model was selected for DMF.The predicted phase diagrams were compared with experimental data and the UNIQUAC thermodynamic model.A good agreement was obtained,which corroborated the validity of the potential models.In addition,the extraction mechanism was explored by radial distribution function(RDF) of the liquid-phase structure.The RDFs showed that thiophene and benzene shared a similar liquidphase structure because of the intermolecular interaction.The distinct difference between the RDFs of DMF/benzene and those of DMF/thiophene is that the oxygen atom of DMF is more associated with hydrogen atoms of thiophene than that of benzene,which may be responsible for the extraction effect of DMF.
基金supported by the National Basic Research Program of China(Grant No 2007CB935500)the National High Technology Research and Development Program of China(Grant No 2007AA03Z305)+5 种基金the National Science Foundation for Young Scientists of China(Grant No 50802117)the National Joint Science Fund with Guangdong Province(Grant Nos U0634002 and U0734003)the Specialized Research fund for the Doctoral Program of High Education of China(Grant No 20070558063)the Science and Technology Department of Guangdong Provincethe Education Department of Guangdong Provincethe Science and Technology Department of Guangzhou City,China
文摘The controllable growth of three different morphologies of AlN nanostructures （nanorod, nanotip and nanocrater） arrays are successfully realized by using chemical vapour deposition （CVD） technology. All three nanostructures are of single crystal h-AlN with a growth orientation of [001]. Their growth is attributed to the vapour-liquid-solid （VLS） mechanism. To investigate the factors affecting field emission （FE） properties of AlN nanostructures, we compare their FE behaviours in several aspects. Experimental results show that AIN nanocrater arrays possess the best FE properties, such as a threshold field of 7.2 V/μm and an emission current fluctuation lower than 4%. Moreover, the three AlN nanostructures all have good field emission properties compared with a number of other excellent cathode nanomaterials, which suggests that they are future promising FE nanomaterials.
