A rational equation of state of the perturbation type with a repulsion and attraction term has been applied to reproduce critical curves of six different binary systems up to high temperatures and pressures. A square ...A rational equation of state of the perturbation type with a repulsion and attraction term has been applied to reproduce critical curves of six different binary systems up to high temperatures and pressures. A square well potential for intermolecular interaction is used. With pairwise combination rules for these potentials three adjustable parameters are needed. The experimental critical point and phase equilibrium data are compared with the values predicted using the equation of state. Good agreement is obtained for the analysis of the critical pressure composition data and molar volumes.展开更多
An enhanced KR-fundamental measure functional （FMF） is elaborated and employed to investigate binary and ternary hard sphere fluids near a planar hard wall or confined within two planar hard walls separated by certa...An enhanced KR-fundamental measure functional （FMF） is elaborated and employed to investigate binary and ternary hard sphere fluids near a planar hard wall or confined within two planar hard walls separated by certain interval. The present enhanced KR-FMF incorporates respectively, for aim of comparison, a recent 3rd-order expansion equation of state （EOS） and a Boublfk＇s extension of Kolafa＇s EOS for HS mixtures. It is indicated that the two versions of the EOS lead to, in the framework of the enhanced KR-FMF, similar density profiles, but the 3rd-order EOS is more consistent with an exact scaled particle theory （SPT） relation than the BK EOS. Extensive comparison between the enhanced KR-FMF-3rd-order EOS predictions and corresponding density profiles produced in different periods indicates the excellent performance of the present enhanced KR-FMF-3rd-order EOS in comparison with other available density functional approximations （DFAs）. There are two anomalous situations from whose density profiles all DFAs studied deviate significantly; however, subsequent new computer simulation results for state conditions similar to the two anomalous situations are in very excellent agreement with the present enhanced KR-FMF-3rd-order EOS. The present paper indicates that （i） the validity of the ＂naive＂ substitution elaborated in the present paper and peculiar to the original KR-FMF is still in operation even if inhomogeneoas mixtures are being dealt with; （ii） the high accuracy and self-consistency of the third order EOS seem to allow for application of the KR-FMF-third order EOS to more severe state conditions; and （iii） the ＂naive＂ substitution enables very easy the combination of the original KR-FMF with future＇s more accurate but potentially more complicated EOS of hard sphere mixtures.展开更多
Combining Peng-Robinson （PR） equation of state （EoS） with an association model derived from shield-sticky method （SSM） by Liu et al., a new cubic-plus-association （CPA） EoS is proposed to describe the ther-mod...Combining Peng-Robinson （PR） equation of state （EoS） with an association model derived from shield-sticky method （SSM） by Liu et al., a new cubic-plus-association （CPA） EoS is proposed to describe the ther-modynamic properties of pure ionic liquids （ILs） and their mixtures. The new molecular parameters for 25 ILs are obtained by fitting the experimental density data over a wide temperature and pressure range, and the overall aver-age deviation is 0.22%. The model parameter b for homologous ILs shows a good linear relationship with their mo-lecular mass, so the number of model parameters is reduced effectively. Using one temperature-independent binary adjustable parameter kij, satisfactory correlations of vapor-liquid equilibria （VLE） for binary mixtures of ILs ＋ non-associating solvents and ＋ associating solvents are obtained with the overall average deviation of vapor pressure 2.91% and 7.01%, respectively. In addition, VLE results for ILs ＋ non-associating mixtures from CPA, lattice-fluid （LF） and square-well chain fluids with variable range （SWCF-VR） EoSs are compared.展开更多
The aim of this paper is to establish a mathematical fundamental of complex duality quantum computers(CDQCs) acting on vector-states(pure states) and operator-states(mixed states),respectively.A CDQC consists of a com...The aim of this paper is to establish a mathematical fundamental of complex duality quantum computers(CDQCs) acting on vector-states(pure states) and operator-states(mixed states),respectively.A CDQC consists of a complex divider,a group of quantum gates represented by unitary operators,or quantum operations represented by completely positive and trace-preserving mappings,and a complex combiner.It is proved that the divider and the combiner of a CDQC are an isometry and a contraction,respectively.It is proved that the divider and the combiner of a CDQC acting on vector-states are dual,and in the finite dimensional case,it is proved that the divider and the combiner of a CDQC acting on operator-states(matrix-states) are also dual.Lastly,the loss of an input state passing through a CDQC is measured.展开更多
An accurate knowledge about phase behaviors of CH4, CO2 and their binary mixture is crucial in fields of natural gas liquefaction and refrigeration applications. In this work, two all-atom force fields of TraPPE-EH an...An accurate knowledge about phase behaviors of CH4, CO2 and their binary mixture is crucial in fields of natural gas liquefaction and refrigeration applications. In this work, two all-atom force fields of TraPPE-EH and EMP2 were used for the components CH4 and CO〉 respectively. Then the vapor-liquid equilibria （VLE） of CH4, CO2 and their binary system were calculated via the NVT- and NpT Gibbs Ensemble Monte Carlo Simulations. Meanwhile the traditional method using Equation of State （EoS） to correlate the VLE properties was also investigated. The EoSs considered in this work were three classic cubic RK, SRK, PR and another advanced molecular-based PC-SAFT equations. For pure components, both molecular simulations and the PC-SAFT EoS could obtain satisfactory predictions for all the saturated properties. However, the saturated liquid densities calculated by the cubic EoSs were not so good. It was also observed that the TraPPE-EH force field had a good representation for CH4 molecule, while the EMP2 force field was not enough accurate to represent CO2 molecules. For the mixture CH4 ＋ CO2, SRK and PR showed the best predictions for the saturated pressure-component property, while good results were also obtained via molecular simulations and PC-SAFT EoS. It was suggested that special combining rules or binary interaction parameters were important to obtain enough accurate prediction of the mixed phase behavior. Compared with the cubic EoS, the PC-SAFT and molecular simulation method showed better adaptabilities for both the pure and mixture systems. Besides, the accurate molecular parameters used in the PC-SAFT and molecular simulations could bring about direct and deep understanding about the molecular characteristics.展开更多
This paper discusses efficient estimation for the additive hazards regression model when only bivariate current status data are available. Current status data occur in many fields including demographical studies and t...This paper discusses efficient estimation for the additive hazards regression model when only bivariate current status data are available. Current status data occur in many fields including demographical studies and tumorigenicity experiments （Keiding, 1991; Sun, 2006） and several approaches have been proposed for the additive hazards model with univariate current status data （Linet M., 1998; Martinussen and Scheike, 2002）. For bivariate data, in addition to facing the same problems as those with univariate data, one needs to deal with the association or correlation between two related failure time variables of interest. For this, we employ the copula model and an efficient estimation procedure is developed for inference. Simulation studies are performed to evaluate the proposed estimates and suggest that the approach works well in practical situations. An illustrative example is provided.展开更多
文摘A rational equation of state of the perturbation type with a repulsion and attraction term has been applied to reproduce critical curves of six different binary systems up to high temperatures and pressures. A square well potential for intermolecular interaction is used. With pairwise combination rules for these potentials three adjustable parameters are needed. The experimental critical point and phase equilibrium data are compared with the values predicted using the equation of state. Good agreement is obtained for the analysis of the critical pressure composition data and molar volumes.
基金Supported by the National Natural Science Foundation of China under Grant No.20973202
文摘An enhanced KR-fundamental measure functional （FMF） is elaborated and employed to investigate binary and ternary hard sphere fluids near a planar hard wall or confined within two planar hard walls separated by certain interval. The present enhanced KR-FMF incorporates respectively, for aim of comparison, a recent 3rd-order expansion equation of state （EOS） and a Boublfk＇s extension of Kolafa＇s EOS for HS mixtures. It is indicated that the two versions of the EOS lead to, in the framework of the enhanced KR-FMF, similar density profiles, but the 3rd-order EOS is more consistent with an exact scaled particle theory （SPT） relation than the BK EOS. Extensive comparison between the enhanced KR-FMF-3rd-order EOS predictions and corresponding density profiles produced in different periods indicates the excellent performance of the present enhanced KR-FMF-3rd-order EOS in comparison with other available density functional approximations （DFAs）. There are two anomalous situations from whose density profiles all DFAs studied deviate significantly; however, subsequent new computer simulation results for state conditions similar to the two anomalous situations are in very excellent agreement with the present enhanced KR-FMF-3rd-order EOS. The present paper indicates that （i） the validity of the ＂naive＂ substitution elaborated in the present paper and peculiar to the original KR-FMF is still in operation even if inhomogeneoas mixtures are being dealt with; （ii） the high accuracy and self-consistency of the third order EOS seem to allow for application of the KR-FMF-third order EOS to more severe state conditions; and （iii） the ＂naive＂ substitution enables very easy the combination of the original KR-FMF with future＇s more accurate but potentially more complicated EOS of hard sphere mixtures.
基金Supported by the National Natural Science Foundation of China （20876041, 20736002）, the National Basic Research Program of China （2009CB219902）, the Program for Changjiang Scholars and Innovative Research Team in University of China （Grant IRT0721） and the Programme of Introducing Talents of Discipline to Universities （Grant B08021） of China.
文摘Combining Peng-Robinson （PR） equation of state （EoS） with an association model derived from shield-sticky method （SSM） by Liu et al., a new cubic-plus-association （CPA） EoS is proposed to describe the ther-modynamic properties of pure ionic liquids （ILs） and their mixtures. The new molecular parameters for 25 ILs are obtained by fitting the experimental density data over a wide temperature and pressure range, and the overall aver-age deviation is 0.22%. The model parameter b for homologous ILs shows a good linear relationship with their mo-lecular mass, so the number of model parameters is reduced effectively. Using one temperature-independent binary adjustable parameter kij, satisfactory correlations of vapor-liquid equilibria （VLE） for binary mixtures of ILs ＋ non-associating solvents and ＋ associating solvents are obtained with the overall average deviation of vapor pressure 2.91% and 7.01%, respectively. In addition, VLE results for ILs ＋ non-associating mixtures from CPA, lattice-fluid （LF） and square-well chain fluids with variable range （SWCF-VR） EoSs are compared.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10571113 and 11171197)the Fundamental Research Funds for the Central Universities (Grant No. GK201002006)
文摘The aim of this paper is to establish a mathematical fundamental of complex duality quantum computers(CDQCs) acting on vector-states(pure states) and operator-states(mixed states),respectively.A CDQC consists of a complex divider,a group of quantum gates represented by unitary operators,or quantum operations represented by completely positive and trace-preserving mappings,and a complex combiner.It is proved that the divider and the combiner of a CDQC are an isometry and a contraction,respectively.It is proved that the divider and the combiner of a CDQC acting on vector-states are dual,and in the finite dimensional case,it is proved that the divider and the combiner of a CDQC acting on operator-states(matrix-states) are also dual.Lastly,the loss of an input state passing through a CDQC is measured.
基金The National Natural Science Foundation of China(Grant No.51376188)The National Basic Research Program of China("973"Project)(Grant No.2011CB710701)
文摘An accurate knowledge about phase behaviors of CH4, CO2 and their binary mixture is crucial in fields of natural gas liquefaction and refrigeration applications. In this work, two all-atom force fields of TraPPE-EH and EMP2 were used for the components CH4 and CO〉 respectively. Then the vapor-liquid equilibria （VLE） of CH4, CO2 and their binary system were calculated via the NVT- and NpT Gibbs Ensemble Monte Carlo Simulations. Meanwhile the traditional method using Equation of State （EoS） to correlate the VLE properties was also investigated. The EoSs considered in this work were three classic cubic RK, SRK, PR and another advanced molecular-based PC-SAFT equations. For pure components, both molecular simulations and the PC-SAFT EoS could obtain satisfactory predictions for all the saturated properties. However, the saturated liquid densities calculated by the cubic EoSs were not so good. It was also observed that the TraPPE-EH force field had a good representation for CH4 molecule, while the EMP2 force field was not enough accurate to represent CO2 molecules. For the mixture CH4 ＋ CO2, SRK and PR showed the best predictions for the saturated pressure-component property, while good results were also obtained via molecular simulations and PC-SAFT EoS. It was suggested that special combining rules or binary interaction parameters were important to obtain enough accurate prediction of the mixed phase behavior. Compared with the cubic EoS, the PC-SAFT and molecular simulation method showed better adaptabilities for both the pure and mixture systems. Besides, the accurate molecular parameters used in the PC-SAFT and molecular simulations could bring about direct and deep understanding about the molecular characteristics.
基金partly supported by National Natural Science Foundation of China (Grant No. 10971015, 11131002)Key Project of Chinese Ministry of Education (Grant No. 309007)the Fundamental Research Funds for the Central Universities
文摘This paper discusses efficient estimation for the additive hazards regression model when only bivariate current status data are available. Current status data occur in many fields including demographical studies and tumorigenicity experiments （Keiding, 1991; Sun, 2006） and several approaches have been proposed for the additive hazards model with univariate current status data （Linet M., 1998; Martinussen and Scheike, 2002）. For bivariate data, in addition to facing the same problems as those with univariate data, one needs to deal with the association or correlation between two related failure time variables of interest. For this, we employ the copula model and an efficient estimation procedure is developed for inference. Simulation studies are performed to evaluate the proposed estimates and suggest that the approach works well in practical situations. An illustrative example is provided.
