Hydrogen partitioning between liquid iron alloys and silicate melts governs its distribution and cycling in Earth’s deep interior.Existing models based on simplified Fe-H systems predict strong hydrogen sequestration...Hydrogen partitioning between liquid iron alloys and silicate melts governs its distribution and cycling in Earth’s deep interior.Existing models based on simplified Fe-H systems predict strong hydrogen sequestration into the core.However,these models do not account for the modulating effects of major light elements such as oxygen and silicon in the core during Earth’s primordial differentiation.In this study,we use first-principles molecular dynamics simulations,augmented by machine learning techniques,to quantify hydrogen chemical potentials in quaternary Fe-O-Si-H systems under early core-mantle boundary conditions(135 GPa,5000 K).Our results demonstrate that the presence of 5.2 wt%oxygen and 4.8 wt%silicon reduces the siderophile affinity of hydrogen by 35%,decreasing its alloy-silicate partition coefficient from 18.2(in the case of Fe-H)to 11.8(in the case of Fe-O-Si-H).These findings suggest that previous estimates of the core hydrogen content derived from binary system models require downward revision.Our study underscores the critical role of multicomponent interactions in core formation models and provides first-principles-derived constraints to reconcile Earth’s present-day hydrogen reservoirs with its accretionary history.展开更多
In this paper, we study the strong consistency and convergence rate for modified partitioning estimation of regression function under samples that are ψ-mixing with identically distribution.
In this paper, we study the strong consistency for partitioning estimation of regression function under samples that axe φ-mixing sequences with identically distribution.Key words: nonparametric regression function; ...In this paper, we study the strong consistency for partitioning estimation of regression function under samples that axe φ-mixing sequences with identically distribution.Key words: nonparametric regression function; partitioning estimation; strong convergence;φ-mixing sequences.展开更多
We studied the energy partition between two well-separated fission fragments associated with the partition of nucleons owing to quantum entanglement.This is different from most fission models that invoke an explicit s...We studied the energy partition between two well-separated fission fragments associated with the partition of nucleons owing to quantum entanglement.This is different from most fission models that invoke an explicit statistical partition of excitation energies.The dynamical fission evolution is described within the time-dependent Hartree-Fock+BCS framework.Excitation energies of isotopic fission fragments were obtained using the particle number projection method after the dynamical splitting of^(238)U.The resulting excitation energies of the light and heavy fragments are consistent with the appearance of sawtooth structures.We found that the pairing correlation strengths have a significant influence on the partition of the excitation energies.Furthermore,the excitation energies of isotopic fragments increase with increasing neutron number,implying the suppression of the production of neutron-rich beams in rare-isotope beam facilities.展开更多
Achieving efficient adsorption and separation of C_(2)H_(2)/CO_(2)mixtures is a goal that people have always pursued to improve the situation of high energy consumption brought by traditional separation technologies i...Achieving efficient adsorption and separation of C_(2)H_(2)/CO_(2)mixtures is a goal that people have always pursued to improve the situation of high energy consumption brought by traditional separation technologies in industry today.High-nuclearity metal cluster-based MOFs with different functionalities are promising for this separation,but it is a complicated and difficult task to precisely control their structures.The strategy of pore-space partition(PSP)is a powerful way to construct this type MOFs,which has the characteristic of isostructural relationship,and can be resulted in a similar performance for them.Therefore,it is an interesting work to explore the effect of MOFs property by adjusting the size of PSP dividers.Herein,three tetranuclear Cu(Ⅱ)cluster-based MOFs(FJU-112/113/114)with dual functionalities has been successfully obtained by PSP strategy with various lengths of divider units.With the highest microporosity and unique functional site,FJU-114 realized a good improvement in the adsorption and separation performance of C_(2)H_(2)/CO_(2).The gas adsorption and lab-scale C_(2)H_(2)/CO_(2)breakthrough experiments demonstrated that FJU-114 exhibits the highest adsorption uptake of 77 cm^(3)/g for C_(2)H_(2),and shows the best separation factor of 4.2 among three MOFs.The GCMC simulation reveals that a stronger adsorption binding site of C_(2)H_(2)in FJU-114a located in the cage II near the unchanged tetranuclear copper node,combined with its high microporosity to achieve the effect of dual functionalities for the improvement performance of C_(2)H_(2)adsorption and separation.展开更多
Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing exp...Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.展开更多
Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that...Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.展开更多
In this work, we introduce a method of fingerprint directional image partitioning based on GA. According to the fingerprint topology, A set of dynamic partition masks and a cost estimating function are designed to gui...In this work, we introduce a method of fingerprint directional image partitioning based on GA. According to the fingerprint topology, A set of dynamic partition masks and a cost estimating function are designed to guide the partitioning procedure. Finding best fitted mask application is converted to an functional optimizing problem, and we give out a GA solution to the problem. At last, we discuss the application of the proposed method in Fingerprint Classification.展开更多
Taking AuCu-sublattice system as an example, we present two discoveries and a method. First, the alloy gene sequences are the central characteristic atom sequences in the basic coordination cluster sequences. Second, ...Taking AuCu-sublattice system as an example, we present two discoveries and a method. First, the alloy gene sequences are the central characteristic atom sequences in the basic coordination cluster sequences. Second, the transmission mode of the information about structures and properties of the alloy genes is described by the alloy gene Gibbs energy partition function. The most valuable method in the system sciences is “the whole obtained from a few parts”. We have established the alloy gene database and holographic alloy positioning system of the Au-Cu system, as well as alloy gene Gibbs energy partition function and equilibrium holographic network phase diagrams of the AuCu-type sublattice system. It means that a standard way for researchers to share predictive algorithms and computational methods may be produced during designing advanced alloys.展开更多
Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, ...Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.展开更多
Two calculation methods on the partition functions for diatomic molecules in plas- mas out of thermal equilibrium are reported. A Boltzmann distribution for the electronic, vi- brational and rotational quantum levels ...Two calculation methods on the partition functions for diatomic molecules in plas- mas out of thermal equilibrium are reported. A Boltzmann distribution for the electronic, vi- brational and rotational quantum levels is assumed in the two calculation methods. The results obtained by two methods are displayed for four sorts of diatomic molecules, 02, N2, OH and NO, that are present in humid air plasmas. The calculation method of density for the electronically excited states is developed. Finally, a method to calculate the partition functions for simulating the non-normalized diatomic spectra is discussed.展开更多
It has remained an open problem to accurately compute the partition function of macroscopic systems since the establishment of statistical physics. A rapid method approaching this problem was presented and was strictl...It has remained an open problem to accurately compute the partition function of macroscopic systems since the establishment of statistical physics. A rapid method approaching this problem was presented and was strictly tested by molecular dynamic （MD） simulations on Ar atoms in both dense gaseous and liquid states. The outcomes from the method on the internal energy and the work of isothermal expansion （and therefore the free energy） are in good agreement with the MD simulations, suggesting the method would be immediately applied in vast areas.展开更多
Using the bosonic coherent state representation and the Schwinger bosonic operator realization of angular momentum we find the formula for the quantum Hamiltonian H =iaiUijUjl a1 for SU（2） rotation U, in this way w...Using the bosonic coherent state representation and the Schwinger bosonic operator realization of angular momentum we find the formula for the quantum Hamiltonian H =iaiUijUjl a1 for SU（2） rotation U, in this way we further specify the angular velocity w, iUU = （1/2）σ·ω, where σ is the Pauli matrix. Though the spin as a quantum observable has no classical correspondence, we may still mimic it as a rigid body rotation characterized by 3 Euler angles, and calculate its Pseudo-classical rotational partition function of spin one-half.展开更多
This paper gives a mathematical approach to calculate the fractionation factor of isotopes in a general cluster (also known as?super-molecule), which composes of necessary chemical effect within three bonds outside th...This paper gives a mathematical approach to calculate the fractionation factor of isotopes in a general cluster (also known as?super-molecule), which composes of necessary chemical effect within three bonds outside the interested atom(s). The cluster might have imaginary frequencies after being optimized in quantum softwares. The approach includes the contribution of the difference, which is resulted from the substitution of heavy and light isotopes in the cluster, of vibrations of imaginary frequencies to give precise prediction of isotope fractionation factor. We call the new mathematical approximation “reduced partition function ratio in the frequency complex plane (RPFRC)”. If there is no imaginary frequency for a cluster, RPFRC?is simplified to be Urey (1947) or Bigeleisen and Mayer (1947) formula. Final results of this new algorithm are in good agreement with those in earlier studies.展开更多
Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relation...Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.展开更多
In equilibrium statistical field theory,the partition function has fundamental importance.In this paper we propose a direct and general method for calculating the partition function and equation of state of QCD at fin...In equilibrium statistical field theory,the partition function has fundamental importance.In this paper we propose a direct and general method for calculating the partition function and equation of state of QCD at finite chemical potential.It is found that the partition function is totally determined by the dressed quark propagator at finite chemical potential up to a multiplicative constant.From this a criterion for the phase transition between the Nambu and the Wigner phases is obtained.This general method is applied to two specific cases:the free quark theory and QCD with a model dressed quark propagator having confinement features.In the first case,the standard Fermi distribution at T=0 is reproduced.In the second case,we apply the conclusion in previous works to obtain the dressed quark propagator at finite chemical potential and find the unphysical result that the baryon number density vanishes for all values of chemical potential.The reason for this result is discussed.展开更多
It is important to reconstruct a continuous surface representation of the point cloud scanned from a human body. In this paper a new implicit surface method is proposed to reconstruct the human body surface from the p...It is important to reconstruct a continuous surface representation of the point cloud scanned from a human body. In this paper a new implicit surface method is proposed to reconstruct the human body surface from the points based on the combination of radial basis functions （RBFs） and adaptive partition of unity （PoU）. The whole 3D domain of the scanned human body is firstly subdivided into a set of overlapping subdomalns based on the improved octrees. The smooth local surfaces are then computed in the subdomalns based on RBFs. And finally the global human body surface is reconstructed by blending the local surfaces with the adaptive PoU functions. This method is robust for the surface reconstruction of the scanned human body even with large or non-uniform point cloud which has a sharp density variation.展开更多
Recently,Andrews and Paule established the generating functions for the k-elongated plane partition function d_(k)(n)and proved a large number of results on d_(k)(n)with k=2,3.In particular,they posed some conjectures...Recently,Andrews and Paule established the generating functions for the k-elongated plane partition function d_(k)(n)and proved a large number of results on d_(k)(n)with k=2,3.In particular,they posed some conjectures on congruences modulo powers of 3 for d_(2)(n).Their work has attracted the attention of da Silva,Hirschhorn,Sellers and Smoot.Very recently,Smoot proved a congruence family for d_(2)(n)which implies one conjecture due to Andrews and Paule by using the localization method.In this paper,we prove the rest two conjectures given by Andrews and Paule.展开更多
We report an experimental study of the local temperature fluctuationsδT and heat transport in a partitioned supergravitational turbulent convection system.Due to the dynamics of zonal flow in the normal system withou...We report an experimental study of the local temperature fluctuationsδT and heat transport in a partitioned supergravitational turbulent convection system.Due to the dynamics of zonal flow in the normal system without partition walls,the probability density function(PDF)at a position in the mixing zone exhibits a downward bending shape,suggesting that the multi-plume clustering effect plays an important role.In partitioned system,zonal flow is suppressed and the PDFs indicate that the single-plume effect is dominant.Moreover,statistical analysis shows that the PDF ofδT is sensitive to supergravity.Additionally,the thermal spectra follow P(f)∼f^(-5) in the normal system,which is relevant to the zonal flow.The absolute value of the scaling exponent of P(f)and the scaling range become small in the partitioned system,which provides another evidence for the influence of zonal flow on the energy cascade.Further,heat transfer enhancement is found in the partitioned system,which may result from zonal flow being restricted and then facilitating the radial movement of thermal plumes to the opposite conducting cylinder.This work may provide insights into the flow and heat transport control of some engineering and geophysical flows.展开更多
基金supported by the National Key R&D Program of China(Grant No.2022YFF0503203)National Natural Science Foundation of China(NSFC)projects(Grant Nos.42441826 and 42173041)+1 种基金the Key Research Program of the Institute of Geology and Geophysics,Chinese Academy of Sciences(Grant No.IGGCAS-202204)the computational facilities of the Computer Simulation Laboratory at IGGCAS and the Beijing Super Cloud Computing Center(BSCC).
文摘Hydrogen partitioning between liquid iron alloys and silicate melts governs its distribution and cycling in Earth’s deep interior.Existing models based on simplified Fe-H systems predict strong hydrogen sequestration into the core.However,these models do not account for the modulating effects of major light elements such as oxygen and silicon in the core during Earth’s primordial differentiation.In this study,we use first-principles molecular dynamics simulations,augmented by machine learning techniques,to quantify hydrogen chemical potentials in quaternary Fe-O-Si-H systems under early core-mantle boundary conditions(135 GPa,5000 K).Our results demonstrate that the presence of 5.2 wt%oxygen and 4.8 wt%silicon reduces the siderophile affinity of hydrogen by 35%,decreasing its alloy-silicate partition coefficient from 18.2(in the case of Fe-H)to 11.8(in the case of Fe-O-Si-H).These findings suggest that previous estimates of the core hydrogen content derived from binary system models require downward revision.Our study underscores the critical role of multicomponent interactions in core formation models and provides first-principles-derived constraints to reconcile Earth’s present-day hydrogen reservoirs with its accretionary history.
基金The Science Research Fundation (041002F) of Hefei University of Technology.
文摘In this paper, we study the strong consistency and convergence rate for modified partitioning estimation of regression function under samples that are ψ-mixing with identically distribution.
基金Supported by the Science Development Foundation of HFUT(041002F)
文摘In this paper, we study the strong consistency for partitioning estimation of regression function under samples that axe φ-mixing sequences with identically distribution.Key words: nonparametric regression function; partitioning estimation; strong convergence;φ-mixing sequences.
基金supported by the National Key R&D Program of China(Nos.2023YFE0101500,2023YFA1606403)the National Natural Science Foundation of China(Nos.12475118,12335007)the State Key Laboratory of Nuclear Physics and Technology,Peking University(No.NPT2023ZX01)。
文摘We studied the energy partition between two well-separated fission fragments associated with the partition of nucleons owing to quantum entanglement.This is different from most fission models that invoke an explicit statistical partition of excitation energies.The dynamical fission evolution is described within the time-dependent Hartree-Fock+BCS framework.Excitation energies of isotopic fission fragments were obtained using the particle number projection method after the dynamical splitting of^(238)U.The resulting excitation energies of the light and heavy fragments are consistent with the appearance of sawtooth structures.We found that the pairing correlation strengths have a significant influence on the partition of the excitation energies.Furthermore,the excitation energies of isotopic fragments increase with increasing neutron number,implying the suppression of the production of neutron-rich beams in rare-isotope beam facilities.
基金financially supported by the National Natural Science Foundation of China(Nos.21975044,21971038,21922810 and 22271046)the Fujian Provincial Department of Science and Technology(Nos.2023J01355,2023J011106 and 2022R1022001).
文摘Achieving efficient adsorption and separation of C_(2)H_(2)/CO_(2)mixtures is a goal that people have always pursued to improve the situation of high energy consumption brought by traditional separation technologies in industry today.High-nuclearity metal cluster-based MOFs with different functionalities are promising for this separation,but it is a complicated and difficult task to precisely control their structures.The strategy of pore-space partition(PSP)is a powerful way to construct this type MOFs,which has the characteristic of isostructural relationship,and can be resulted in a similar performance for them.Therefore,it is an interesting work to explore the effect of MOFs property by adjusting the size of PSP dividers.Herein,three tetranuclear Cu(Ⅱ)cluster-based MOFs(FJU-112/113/114)with dual functionalities has been successfully obtained by PSP strategy with various lengths of divider units.With the highest microporosity and unique functional site,FJU-114 realized a good improvement in the adsorption and separation performance of C_(2)H_(2)/CO_(2).The gas adsorption and lab-scale C_(2)H_(2)/CO_(2)breakthrough experiments demonstrated that FJU-114 exhibits the highest adsorption uptake of 77 cm^(3)/g for C_(2)H_(2),and shows the best separation factor of 4.2 among three MOFs.The GCMC simulation reveals that a stronger adsorption binding site of C_(2)H_(2)in FJU-114a located in the cage II near the unchanged tetranuclear copper node,combined with its high microporosity to achieve the effect of dual functionalities for the improvement performance of C_(2)H_(2)adsorption and separation.
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.
基金Project(51071181)supported by the National Natural Science Foundation of ChinaProject(2013FJ4043)supported by the Natural Science Foundation of Hunan Province,China
文摘Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.
文摘In this work, we introduce a method of fingerprint directional image partitioning based on GA. According to the fingerprint topology, A set of dynamic partition masks and a cost estimating function are designed to guide the partitioning procedure. Finding best fitted mask application is converted to an functional optimizing problem, and we give out a GA solution to the problem. At last, we discuss the application of the proposed method in Fingerprint Classification.
文摘Taking AuCu-sublattice system as an example, we present two discoveries and a method. First, the alloy gene sequences are the central characteristic atom sequences in the basic coordination cluster sequences. Second, the transmission mode of the information about structures and properties of the alloy genes is described by the alloy gene Gibbs energy partition function. The most valuable method in the system sciences is “the whole obtained from a few parts”. We have established the alloy gene database and holographic alloy positioning system of the Au-Cu system, as well as alloy gene Gibbs energy partition function and equilibrium holographic network phase diagrams of the AuCu-type sublattice system. It means that a standard way for researchers to share predictive algorithms and computational methods may be produced during designing advanced alloys.
基金the State Science Foundation of China (No. 20477018)
文摘Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.
文摘Two calculation methods on the partition functions for diatomic molecules in plas- mas out of thermal equilibrium are reported. A Boltzmann distribution for the electronic, vi- brational and rotational quantum levels is assumed in the two calculation methods. The results obtained by two methods are displayed for four sorts of diatomic molecules, 02, N2, OH and NO, that are present in humid air plasmas. The calculation method of density for the electronically excited states is developed. Finally, a method to calculate the partition functions for simulating the non-normalized diatomic spectra is discussed.
基金Project supported by the Specialized Research Fund for the Doctoral Program of Higher Education,China(Grant No.20130071110018)the National Natural Science Foundation of China(Grant No.11274073)
文摘It has remained an open problem to accurately compute the partition function of macroscopic systems since the establishment of statistical physics. A rapid method approaching this problem was presented and was strictly tested by molecular dynamic （MD） simulations on Ar atoms in both dense gaseous and liquid states. The outcomes from the method on the internal energy and the work of isothermal expansion （and therefore the free energy） are in good agreement with the MD simulations, suggesting the method would be immediately applied in vast areas.
基金Supported by National Natural Science Foundation of China under Grant Nos.10874174 and 90203002
文摘Using the bosonic coherent state representation and the Schwinger bosonic operator realization of angular momentum we find the formula for the quantum Hamiltonian H =iaiUijUjl a1 for SU（2） rotation U, in this way we further specify the angular velocity w, iUU = （1/2）σ·ω, where σ is the Pauli matrix. Though the spin as a quantum observable has no classical correspondence, we may still mimic it as a rigid body rotation characterized by 3 Euler angles, and calculate its Pseudo-classical rotational partition function of spin one-half.
文摘This paper gives a mathematical approach to calculate the fractionation factor of isotopes in a general cluster (also known as?super-molecule), which composes of necessary chemical effect within three bonds outside the interested atom(s). The cluster might have imaginary frequencies after being optimized in quantum softwares. The approach includes the contribution of the difference, which is resulted from the substitution of heavy and light isotopes in the cluster, of vibrations of imaginary frequencies to give precise prediction of isotope fractionation factor. We call the new mathematical approximation “reduced partition function ratio in the frequency complex plane (RPFRC)”. If there is no imaginary frequency for a cluster, RPFRC?is simplified to be Urey (1947) or Bigeleisen and Mayer (1947) formula. Final results of this new algorithm are in good agreement with those in earlier studies.
基金This work was supported by the China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.
基金National Natural Science Foundation of China under Grant No.10575050the Research Fund for the Doctoral Program of Higher Education under Grant No.20060284020
文摘In equilibrium statistical field theory,the partition function has fundamental importance.In this paper we propose a direct and general method for calculating the partition function and equation of state of QCD at finite chemical potential.It is found that the partition function is totally determined by the dressed quark propagator at finite chemical potential up to a multiplicative constant.From this a criterion for the phase transition between the Nambu and the Wigner phases is obtained.This general method is applied to two specific cases:the free quark theory and QCD with a model dressed quark propagator having confinement features.In the first case,the standard Fermi distribution at T=0 is reproduced.In the second case,we apply the conclusion in previous works to obtain the dressed quark propagator at finite chemical potential and find the unphysical result that the baryon number density vanishes for all values of chemical potential.The reason for this result is discussed.
基金the National Natural Science Foundation of China (No. 50575139)the Shanghai Special Fund of Informatization (No. 088)
文摘It is important to reconstruct a continuous surface representation of the point cloud scanned from a human body. In this paper a new implicit surface method is proposed to reconstruct the human body surface from the points based on the combination of radial basis functions （RBFs） and adaptive partition of unity （PoU）. The whole 3D domain of the scanned human body is firstly subdivided into a set of overlapping subdomalns based on the improved octrees. The smooth local surfaces are then computed in the subdomalns based on RBFs. And finally the global human body surface is reconstructed by blending the local surfaces with the adaptive PoU functions. This method is robust for the surface reconstruction of the scanned human body even with large or non-uniform point cloud which has a sharp density variation.
基金Supported by the National Natural Science Foundation of China(Grant No.12371334)the Natural Science Foundation of Jiangsu Province(Grant No.BK20221383)。
文摘Recently,Andrews and Paule established the generating functions for the k-elongated plane partition function d_(k)(n)and proved a large number of results on d_(k)(n)with k=2,3.In particular,they posed some conjectures on congruences modulo powers of 3 for d_(2)(n).Their work has attracted the attention of da Silva,Hirschhorn,Sellers and Smoot.Very recently,Smoot proved a congruence family for d_(2)(n)which implies one conjecture due to Andrews and Paule by using the localization method.In this paper,we prove the rest two conjectures given by Andrews and Paule.
基金supported by the National Natural Science Foundation of China(Grant No.11988102)the New Cornerstone Science Foundation through the XPLORER PRIZE.
文摘We report an experimental study of the local temperature fluctuationsδT and heat transport in a partitioned supergravitational turbulent convection system.Due to the dynamics of zonal flow in the normal system without partition walls,the probability density function(PDF)at a position in the mixing zone exhibits a downward bending shape,suggesting that the multi-plume clustering effect plays an important role.In partitioned system,zonal flow is suppressed and the PDFs indicate that the single-plume effect is dominant.Moreover,statistical analysis shows that the PDF ofδT is sensitive to supergravity.Additionally,the thermal spectra follow P(f)∼f^(-5) in the normal system,which is relevant to the zonal flow.The absolute value of the scaling exponent of P(f)and the scaling range become small in the partitioned system,which provides another evidence for the influence of zonal flow on the energy cascade.Further,heat transfer enhancement is found in the partitioned system,which may result from zonal flow being restricted and then facilitating the radial movement of thermal plumes to the opposite conducting cylinder.This work may provide insights into the flow and heat transport control of some engineering and geophysical flows.
