As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency...As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.展开更多
Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4)and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While grea...Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4)and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While great theoretical efforts have been made using the density functional theory(DFT)method,leading to insightful understanding covering materials stability and functional properties,the lack of consistency in choices of functionals and/or convergence criteria makes it somewhat difficult to compare results.It is therefore highly useful to assess these established systems towards self-consistency,thus offering a reliable working basis for theoretical formulation of novel cathodes.Here in this work,we have carried out systematic DFT calculations on the basis of recently established framework covering both thermodynamic stability,functional properties and associated mechanisms.Efforts have been made in selfconsistent selection of exchange-correlation(XC)functionals in terms of dependable accuracy with affordable computational cost,which is essential for high-throughput first-principles calculations.The outcome of the current work on three established cathode systems is in very good agreement with experimental data,and the methodology is to provide a solid basis for designing novel cathode materials without using costing non-local exchange-correlation functionals for structure-energy calculations.展开更多
The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte （PE） brushes grafted on an electrode to electric fields generated by opposite surface char...The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte （PE） brushes grafted on an electrode to electric fields generated by opposite surface charges on the PE-grafted electrode and a second parallel electrode. The numerical study reveals that, under a positive external electric field, the shorter and negatively charged PE chains are more responsive than the longer PE chains in terms of the relative changes in their respective brush heights. Whereas under a negative external electric field, the opposite was observed. The total electric force on the grafted PE chains was calculated and it was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The underlying mechanism was unraveled through analyzing the total electric field across the two oppositely charged electrodes.展开更多
The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory...The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory. The power law scaling relationships between the boundary layer thickness and the surface charge density and the charge fraction of PE chains revealed in the study are in good agreement with the existing analytical result. The curvature effect on the degree of charge compensation of the total amount of charges on the adsorbed PE chains over the surface charges is examined, and a clear understanding of it based on the dependences of the degree of charge compensation on the surface charge density and the charge fraction of PE chains is established.展开更多
Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depen...Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes.展开更多
Self-consistent field theory（SCFT）, as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a four...Self-consistent field theory（SCFT）, as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a fourth-order exponential time differencing Runge-Kutta algorithm（ETDRK4） to solve the modified diffusion equation（MDE） which is the most time-consuming part of a SCFT calculation. By making a careful comparison with currently most efficient and popular algorithms, we demonstrate that the ETDRK4 algorithm significantly reduces the number of chain contour steps in solving the MDE, resulting in a boost of the overall computation efficiency, while it shares the same spatial accuracy with other algorithms. In addition, to demonstrate the power of our ETDRK4 algorithm, we apply it to compute the phase boundaries of the bicontinuous gyroid phase in the strong segregation regime and to verify the existence of the triple point of the O70 phase, the lamellar phase and the cylindrical phase.展开更多
The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of ...The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of two long and parallel columns with rectangularshaped cross-section immersed in a salty aqueous solution.The dependences of the brush heights and the average degree of ionization on various system parameters were also investigated.When the brush separation is relatively large compared with the unperturbed brush height,the degree of interpenetration between the two opposing PE brushes was found to increase with increasing grafting density and bulk degree of ionization.The degree of interpenetration also increases with the bulk salt concentration in the osmotic brush regime.Numerical results further revealed that,at a brush separation comparable to the unperturbed brush height,the degree of interpenetration does not increase further with increasing bulk degree of ionization,bulk salt concentration in the osmotic regime and grafting density.The saturation of the degree of interpenetration with these system parameters indicates that the grafted PE chains in the gap between the two columns retract and tilt in order to reduce the unfavorable electrostatic and steric repulsions between the two opposing PE brushes.Based on salt ion concentrations at the midpoint between the two opposing brushes,a quantitative criterion in terms of the unperturbed brush height and Debye screening length was established to determine the threshold value of the brush separation beyond which they are truly independent from each other.展开更多
In multi-orbital systems,the correlation strength is typically attributed to Coulomb interactions and Hund's couplings.However,this study demonstrates that on-site inter-orbital hybridization can also significant ...In multi-orbital systems,the correlation strength is typically attributed to Coulomb interactions and Hund's couplings.However,this study demonstrates that on-site inter-orbital hybridization can also significant influence the correlation strength of the system.We investigate the impact of on-site inter-orbital hybridization on the correlation strength of a two-orbital Hubbard model on a square lattice using the dynamical mean-field theory combined with Lanczos exact diagonalization.Our findings reveal a distinct Janus effect:on-site inter-orbital hybridization enhances correlation strength in the non-half-filled regime while suppresses it at half-filling.This dual role of on-site inter-orbital hybridization provides a fundamental mechanism for tuning the strength of correlations in multi-orbital systems.展开更多
Self-assembled nanostructures of lipids and nanoparticles hold great promise for applications in such fields as nanomedicine. This paper uses the self-consistent field theory to investigate the self-assembly behavior ...Self-assembled nanostructures of lipids and nanoparticles hold great promise for applications in such fields as nanomedicine. This paper uses the self-consistent field theory to investigate the self-assembly behavior of lipid molecules and nanoparticles with different shapes in an aqueous solution. It is found that the lipid molecules can form monolayered and bilayered nanostructures around the nanopartieles with different shapes （e.g., triangular, square, hexagonal and octangular）. With decreasing the size of nanoparticles or increasing the number of polygon edges, the shape of lipid layers will approach an approximately spherical shape. These findings may help to predict and design novel drug delivery nanocarriers.展开更多
Energies, widths and wave functions of the single-particle resonant continuum are determined by solvingscattering states of the Dirac equation with proper asymptotic conditions for the continuous spectrum in the relat...Energies, widths and wave functions of the single-particle resonant continuum are determined by solvingscattering states of the Dirac equation with proper asymptotic conditions for the continuous spectrum in the relativisticmean-field theory. The relativistic regular and irregular Coulomb wave functions are calculated numerically. Theresonance states in the continuum for some closed- or sub-closed-shell nucleus in Sn-isotopes, such as 1 14Sn, 1 16Sn, 1 18Sn,and 120Sn are calculated. Results show that the S-matrix method is a reliable and straightforward way in determiningenergies and widths of resonant states.展开更多
We calculate the binding energies of Ni, Cu, Xe, Cs, Pt, Au, Np, Pu isotope chains using two interaction parameter sets NL-3 and NL-Z, and compared the relative errors of the even-even nuclei with those of odd-even nu...We calculate the binding energies of Ni, Cu, Xe, Cs, Pt, Au, Np, Pu isotope chains using two interaction parameter sets NL-3 and NL-Z, and compared the relative errors of the even-even nuclei with those of odd-even nuclei and odd-odd nuclei. We find that the errors of binding energy of odd-even and odd-odd nuclei are not bigger than the one of even-even nuclei. The result shows that comparing with even-even nuclei, there is no systematic error and approximation in the calculations of the binding energy of odd-even and odd-odd nuclei with relativistic mean-field theory. In addition, the result is explained theoretically.展开更多
The potential energy surface of179 Hg is traced and the multi-shape coexistence phenomenon in that nucleus is studied within the relativistic mean-field theory with quadrupole moment constraint. The calculation result...The potential energy surface of179 Hg is traced and the multi-shape coexistence phenomenon in that nucleus is studied within the relativistic mean-field theory with quadrupole moment constraint. The calculation results of binding energies and charge radii of mercury isotopes are in good agreement with the experimental data.展开更多
Transport networks, such as railway networks and airport networks, are a kind of random network with complex topology. Recently, more and more scholars paid attention to various kinds of transport networks and try to ...Transport networks, such as railway networks and airport networks, are a kind of random network with complex topology. Recently, more and more scholars paid attention to various kinds of transport networks and try to explore their inherent characteristics. Here we study the exponential properties of a recently introduced Bus Transport Networks （BTNs） evolution model with random overlapping clique structure, which gives a possible explanation for the observed exponential distribution of the connectivities of some BTNs of three major cities in China. Applying mean-field theory, we analyze the BTNs model and prove that this model has the character of exponential distribution of the connectivities, and develop a method to predict the growth dynamics of the individual vertices, and use this to calculate analytically the connectivity distribution and the exponents. By comparing mean-field based theoretic results with the statistical data of real BTNs, we observe that, as a whole, both of their data show similar character of exponential distribution of the connectivities, and their exponents have same order of magnitude, which show the availability of the analytical result of this paper.展开更多
We study contributions of the pion meson and spatial component of the omega meson in the odd-A carbon isotopes. The pion and spatial omega provide small attractions in odd-A nuclei, giving rise to considerable influen...We study contributions of the pion meson and spatial component of the omega meson in the odd-A carbon isotopes. The pion and spatial omega provide small attractions in odd-A nuclei, giving rise to considerable influences on the single-particle energies rather than the bulk properties such as total binding energies, and root-mean-square (rms) radii. The ±? (spin) splittings, arising from the spatial omega, are large in <SUP>11</SUP>C and <SUP>13</SUP>C and drop as the isospin rises in odd-A carbon isotopes. As an isovector, the pion can shift slightly the relative potential depth of neutron and proton, contrary to the role of the rho meson. There is a general trend that both the pion and spatial omega fields reduce with the rise of isospin in the isotopic chain. From the normal nucleus to halo nucleus, an abnormal drop of the pion or spatial omega field may occur, as can be seen in <SUP>19</SUP>C, <SUP>15</SUP>C, and <SUP>21</SUP>C.展开更多
Recently, Shiet al. [2008 Phys. Left. A 372 5922] have studied the dynamical response of the kinetic Ising model in the presence of a sinusoidal oscillating field and presented the dynamic phase diagrams by using an e...Recently, Shiet al. [2008 Phys. Left. A 372 5922] have studied the dynamical response of the kinetic Ising model in the presence of a sinusoidal oscillating field and presented the dynamic phase diagrams by using an effective-field theory （EFT） and a mean-field theory （MFT）. The MFT results are in conflict with those of the earlier work of Tome and de Oliveira, [1990 Phys. Rev. A 41 4251]. We calculate the dynamic phase diagrams and find that our results are similar to those of the earlier work of Tome and de Oliveira; hence the dynamic phase diagrams calculated by Shiet al. are incomplete within both theories, except the low values of frequencies for the MFT calculation. We also investigate the influence of external field frequency （w） and static external field amplitude （h0） for both MFT and EFT calculations. We find that the behaviour of the system strongly depends on the values of w and h0.展开更多
The potential energy surfaces are calculated for neutron-deficient At isotopes from A - 190 to 207 in an axially deformed relativistic mean-field approach, using a quadratic constraint scheme for the first time. We fi...The potential energy surfaces are calculated for neutron-deficient At isotopes from A - 190 to 207 in an axially deformed relativistic mean-field approach, using a quadratic constraint scheme for the first time. We find several minima in the potential energy surface for each nucleus, shape-coexistence, and quadratic deform are discussed.展开更多
We use the mean-field approximation of Dyson–Maleev representation to study an XXZ Heisenberg ferrimagnetic spin chain with single-ion anisotropy. By solving the self-consistent equations with different anisotropies,...We use the mean-field approximation of Dyson–Maleev representation to study an XXZ Heisenberg ferrimagnetic spin chain with single-ion anisotropy. By solving the self-consistent equations with different anisotropies, λ and D respectively,the energy spectrums, internal energy, static susceptibility and specific heat are calculated. Especially, the quantum phase transition of the magnetization plateau induced by single-ion anisotropy D is obtained in the model of the ferrimagnetic spin chain by using Dyson–Maleev mean-field theory.展开更多
In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a me...In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a mean-field and high temperature series expansion （HTSE） combined with Pade approximant calculations. The scaling law of magnetic susceptibility and magnetization is used to determine the critical exponent γ, veff （mean）, ratio of the critical exponents γ/v, and magnetic properties of Ising and XY antiferromagnetic thin-films for different thickness layers n = 2, 3, 4, 5, 6, and bulk （∞）.展开更多
The magnetic properties of a mixed spin-3/2 and spin-2 and a mixed spin-3/2 and spin-5/2 Ising ferromag- netic system with different anisotropies are studied by means of mean-field theory （MFT）. The dependence of th...The magnetic properties of a mixed spin-3/2 and spin-2 and a mixed spin-3/2 and spin-5/2 Ising ferromag- netic system with different anisotropies are studied by means of mean-field theory （MFT）. The dependence of the phase diagram on single-ion anisotropy strengths is studied too. In the mixed spin-3/2 and spin-2 Ising model, besides the second-order phase transition, the first order-disorder phase transition and the tricritical line are found. In the mixed spin-3/2 and spin-5/2 Ising model, there is no first-order transition and trieritical line.展开更多
Energies, widths and wave functions of the single-particle resonant continuum are determined by solving scattering states of the Dirac equation with proper asymptotic conditions for the continuous spectrum in the rela...Energies, widths and wave functions of the single-particle resonant continuum are determined by solving scattering states of the Dirac equation with proper asymptotic conditions for the continuous spectrum in the relativistic mean-field theory. The relativistic regular and irregular Coulomb wave functions are calculated numerically. The resonance states in the continuum for some closed- or sub-closed-shell nucleus in Sn-isotopes, such as <SUP>114</SUP>Sn, <SUP>116</SUP>Sn, <SUP>118</SUP>Sn, and <SUP>120</SUP>Sn are calculated. Results show that the S-matrix method is a reliable and straightforward way in determining energies and widths of resonant states.展开更多
基金support provided by the National Natural Science Foundation of China(No.22273043).
文摘As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.
基金supported in part by the 1000 Talents Program of Chinathe Zhengzhou Materials Genome Institute+2 种基金the National Natural Science Foundation of China(No.51001091,51571182,111174256,91233101,51602094,11274100)the Fundamental Research Program from the Ministry of Science and Technology of China(No.2014CB931704)the Program for Science&Technology Innovation Talents in the Universities of Henan Province(18HASTIT009)。
文摘Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4)and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While great theoretical efforts have been made using the density functional theory(DFT)method,leading to insightful understanding covering materials stability and functional properties,the lack of consistency in choices of functionals and/or convergence criteria makes it somewhat difficult to compare results.It is therefore highly useful to assess these established systems towards self-consistency,thus offering a reliable working basis for theoretical formulation of novel cathodes.Here in this work,we have carried out systematic DFT calculations on the basis of recently established framework covering both thermodynamic stability,functional properties and associated mechanisms.Efforts have been made in selfconsistent selection of exchange-correlation(XC)functionals in terms of dependable accuracy with affordable computational cost,which is essential for high-throughput first-principles calculations.The outcome of the current work on three established cathode systems is in very good agreement with experimental data,and the methodology is to provide a solid basis for designing novel cathode materials without using costing non-local exchange-correlation functionals for structure-energy calculations.
基金financially supported by the National Natural Science Foundation of China(No.21374052)the support from K.C.Wong Magna Fund in Ningbo University
文摘The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte （PE） brushes grafted on an electrode to electric fields generated by opposite surface charges on the PE-grafted electrode and a second parallel electrode. The numerical study reveals that, under a positive external electric field, the shorter and negatively charged PE chains are more responsive than the longer PE chains in terms of the relative changes in their respective brush heights. Whereas under a negative external electric field, the opposite was observed. The total electric force on the grafted PE chains was calculated and it was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The underlying mechanism was unraveled through analyzing the total electric field across the two oppositely charged electrodes.
基金Project supports by the National Natural Science Foundation of China(Grant Nos.21074062 and 11174163)the Scientific Research Foundation for the Returned Overseas Chinese Scholars,Ministry of Education of Chinathe Scientific Research Fund of Zhejiang Provincial Educational Department,China(Grant No.Y200907455)
文摘The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory. The power law scaling relationships between the boundary layer thickness and the surface charge density and the charge fraction of PE chains revealed in the study are in good agreement with the existing analytical result. The curvature effect on the degree of charge compensation of the total amount of charges on the adsorbed PE chains over the surface charges is examined, and a clear understanding of it based on the dependences of the degree of charge compensation on the surface charge density and the charge fraction of PE chains is established.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11421101 and 21274005)the Natural Sciences and Engineering Research Council(NSERC)of Canada
文摘Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes.
基金financially supported by the China Scholarship Council (No. 201406105018)the National Natural Science Foundation of China (No. 21004013)the National Basic Research Program of China (No. 2011CB605701)
文摘Self-consistent field theory（SCFT）, as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a fourth-order exponential time differencing Runge-Kutta algorithm（ETDRK4） to solve the modified diffusion equation（MDE） which is the most time-consuming part of a SCFT calculation. By making a careful comparison with currently most efficient and popular algorithms, we demonstrate that the ETDRK4 algorithm significantly reduces the number of chain contour steps in solving the MDE, resulting in a boost of the overall computation efficiency, while it shares the same spatial accuracy with other algorithms. In addition, to demonstrate the power of our ETDRK4 algorithm, we apply it to compute the phase boundaries of the bicontinuous gyroid phase in the strong segregation regime and to verify the existence of the triple point of the O70 phase, the lamellar phase and the cylindrical phase.
基金supported by the National Natural Science Foundation of China(No.21774067)The Foundation of Key Laboratory of Flexible Electronics of Zhejiang Province(No.2023FE004)C.T.acknowledges the support from K.C.Wong Magna at Ningbo University。
文摘The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of two long and parallel columns with rectangularshaped cross-section immersed in a salty aqueous solution.The dependences of the brush heights and the average degree of ionization on various system parameters were also investigated.When the brush separation is relatively large compared with the unperturbed brush height,the degree of interpenetration between the two opposing PE brushes was found to increase with increasing grafting density and bulk degree of ionization.The degree of interpenetration also increases with the bulk salt concentration in the osmotic brush regime.Numerical results further revealed that,at a brush separation comparable to the unperturbed brush height,the degree of interpenetration does not increase further with increasing bulk degree of ionization,bulk salt concentration in the osmotic regime and grafting density.The saturation of the degree of interpenetration with these system parameters indicates that the grafted PE chains in the gap between the two columns retract and tilt in order to reduce the unfavorable electrostatic and steric repulsions between the two opposing PE brushes.Based on salt ion concentrations at the midpoint between the two opposing brushes,a quantitative criterion in terms of the unperturbed brush height and Debye screening length was established to determine the threshold value of the brush separation beyond which they are truly independent from each other.
基金Project supported by the National Natural Science Foundation of China(Grant No.12174327)the Natural Science Foundation of Shandong Province,China(Grant No.ZR2023ZD09)。
文摘In multi-orbital systems,the correlation strength is typically attributed to Coulomb interactions and Hund's couplings.However,this study demonstrates that on-site inter-orbital hybridization can also significant influence the correlation strength of the system.We investigate the impact of on-site inter-orbital hybridization on the correlation strength of a two-orbital Hubbard model on a square lattice using the dynamical mean-field theory combined with Lanczos exact diagonalization.Our findings reveal a distinct Janus effect:on-site inter-orbital hybridization enhances correlation strength in the non-half-filled regime while suppresses it at half-filling.This dual role of on-site inter-orbital hybridization provides a fundamental mechanism for tuning the strength of correlations in multi-orbital systems.
基金supported by the National Natural Science Foundation of China(10972121)the Ministry of Education (SRFDP 20090002110047)the 973 Program of MOST(2012CB934101)
文摘Self-assembled nanostructures of lipids and nanoparticles hold great promise for applications in such fields as nanomedicine. This paper uses the self-consistent field theory to investigate the self-assembly behavior of lipid molecules and nanoparticles with different shapes in an aqueous solution. It is found that the lipid molecules can form monolayered and bilayered nanostructures around the nanopartieles with different shapes （e.g., triangular, square, hexagonal and octangular）. With decreasing the size of nanoparticles or increasing the number of polygon edges, the shape of lipid layers will approach an approximately spherical shape. These findings may help to predict and design novel drug delivery nanocarriers.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10075080, 19847002, 19835010 and Major State Basic Research Development Program under Grant No. G20000774
文摘Energies, widths and wave functions of the single-particle resonant continuum are determined by solvingscattering states of the Dirac equation with proper asymptotic conditions for the continuous spectrum in the relativisticmean-field theory. The relativistic regular and irregular Coulomb wave functions are calculated numerically. Theresonance states in the continuum for some closed- or sub-closed-shell nucleus in Sn-isotopes, such as 1 14Sn, 1 16Sn, 1 18Sn,and 120Sn are calculated. Results show that the S-matrix method is a reliable and straightforward way in determiningenergies and widths of resonant states.
基金The project supported by National Natural Science Foundation of China under Grant No. 10475026 （2004）
文摘We calculate the binding energies of Ni, Cu, Xe, Cs, Pt, Au, Np, Pu isotope chains using two interaction parameter sets NL-3 and NL-Z, and compared the relative errors of the even-even nuclei with those of odd-even nuclei and odd-odd nuclei. We find that the errors of binding energy of odd-even and odd-odd nuclei are not bigger than the one of even-even nuclei. The result shows that comparing with even-even nuclei, there is no systematic error and approximation in the calculations of the binding energy of odd-even and odd-odd nuclei with relativistic mean-field theory. In addition, the result is explained theoretically.
文摘The potential energy surface of179 Hg is traced and the multi-shape coexistence phenomenon in that nucleus is studied within the relativistic mean-field theory with quadrupole moment constraint. The calculation results of binding energies and charge radii of mercury isotopes are in good agreement with the experimental data.
基金Supported by National Natural Science Foundation of China under Grant Nos. 60874080 and 60504027China Postdoctoral Science Foundation Funded Project under Grant No. 20060401037
文摘Transport networks, such as railway networks and airport networks, are a kind of random network with complex topology. Recently, more and more scholars paid attention to various kinds of transport networks and try to explore their inherent characteristics. Here we study the exponential properties of a recently introduced Bus Transport Networks （BTNs） evolution model with random overlapping clique structure, which gives a possible explanation for the observed exponential distribution of the connectivities of some BTNs of three major cities in China. Applying mean-field theory, we analyze the BTNs model and prove that this model has the character of exponential distribution of the connectivities, and develop a method to predict the growth dynamics of the individual vertices, and use this to calculate analytically the connectivity distribution and the exponents. By comparing mean-field based theoretic results with the statistical data of real BTNs, we observe that, as a whole, both of their data show similar character of exponential distribution of the connectivities, and their exponents have same order of magnitude, which show the availability of the analytical result of this paper.
文摘We study contributions of the pion meson and spatial component of the omega meson in the odd-A carbon isotopes. The pion and spatial omega provide small attractions in odd-A nuclei, giving rise to considerable influences on the single-particle energies rather than the bulk properties such as total binding energies, and root-mean-square (rms) radii. The ±? (spin) splittings, arising from the spatial omega, are large in <SUP>11</SUP>C and <SUP>13</SUP>C and drop as the isospin rises in odd-A carbon isotopes. As an isovector, the pion can shift slightly the relative potential depth of neutron and proton, contrary to the role of the rho meson. There is a general trend that both the pion and spatial omega fields reduce with the rise of isospin in the isotopic chain. From the normal nucleus to halo nucleus, an abnormal drop of the pion or spatial omega field may occur, as can be seen in <SUP>19</SUP>C, <SUP>15</SUP>C, and <SUP>21</SUP>C.
基金Project supported by the Scientific and Technological Research Council of Turkey (TBTAK) (Grant No. 107T533)the Erciyes University Research Funds (Grant Nos. FBA-06-01 and FBD-08-593)
文摘Recently, Shiet al. [2008 Phys. Left. A 372 5922] have studied the dynamical response of the kinetic Ising model in the presence of a sinusoidal oscillating field and presented the dynamic phase diagrams by using an effective-field theory （EFT） and a mean-field theory （MFT）. The MFT results are in conflict with those of the earlier work of Tome and de Oliveira, [1990 Phys. Rev. A 41 4251]. We calculate the dynamic phase diagrams and find that our results are similar to those of the earlier work of Tome and de Oliveira; hence the dynamic phase diagrams calculated by Shiet al. are incomplete within both theories, except the low values of frequencies for the MFT calculation. We also investigate the influence of external field frequency （w） and static external field amplitude （h0） for both MFT and EFT calculations. We find that the behaviour of the system strongly depends on the values of w and h0.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10475116, 10535010, and 10235030, and Asia-Europe Link in Nuclear Physics and Astrophysics under Grant No. CN/ASIA-LINK/008 （094-791） and by Major State Basic Research Development Program of China under Grant No. 2007CB815000
文摘The potential energy surfaces are calculated for neutron-deficient At isotopes from A - 190 to 207 in an axially deformed relativistic mean-field approach, using a quadratic constraint scheme for the first time. We find several minima in the potential energy surface for each nucleus, shape-coexistence, and quadratic deform are discussed.
基金Project supported by the National Natural Science Foundation of China(Grant No.10774035)the Qianjiang RenCai Program of Zhejiang Province,China(Grant No.2007R0010)
文摘We use the mean-field approximation of Dyson–Maleev representation to study an XXZ Heisenberg ferrimagnetic spin chain with single-ion anisotropy. By solving the self-consistent equations with different anisotropies, λ and D respectively,the energy spectrums, internal energy, static susceptibility and specific heat are calculated. Especially, the quantum phase transition of the magnetization plateau induced by single-ion anisotropy D is obtained in the model of the ferrimagnetic spin chain by using Dyson–Maleev mean-field theory.
文摘In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a mean-field and high temperature series expansion （HTSE） combined with Pade approximant calculations. The scaling law of magnetic susceptibility and magnetization is used to determine the critical exponent γ, veff （mean）, ratio of the critical exponents γ/v, and magnetic properties of Ising and XY antiferromagnetic thin-films for different thickness layers n = 2, 3, 4, 5, 6, and bulk （∞）.
文摘The magnetic properties of a mixed spin-3/2 and spin-2 and a mixed spin-3/2 and spin-5/2 Ising ferromag- netic system with different anisotropies are studied by means of mean-field theory （MFT）. The dependence of the phase diagram on single-ion anisotropy strengths is studied too. In the mixed spin-3/2 and spin-2 Ising model, besides the second-order phase transition, the first order-disorder phase transition and the tricritical line are found. In the mixed spin-3/2 and spin-5/2 Ising model, there is no first-order transition and trieritical line.
文摘Energies, widths and wave functions of the single-particle resonant continuum are determined by solving scattering states of the Dirac equation with proper asymptotic conditions for the continuous spectrum in the relativistic mean-field theory. The relativistic regular and irregular Coulomb wave functions are calculated numerically. The resonance states in the continuum for some closed- or sub-closed-shell nucleus in Sn-isotopes, such as <SUP>114</SUP>Sn, <SUP>116</SUP>Sn, <SUP>118</SUP>Sn, and <SUP>120</SUP>Sn are calculated. Results show that the S-matrix method is a reliable and straightforward way in determining energies and widths of resonant states.
