Based on the Boltzmann’s superposition principles of linear viscoelastic materials and the von K*-rm*-n’s hypotheses of thin plates with large deflections, a mathematical model for quasi-static problems of viscoelas...Based on the Boltzmann’s superposition principles of linear viscoelastic materials and the von K*-rm*-n’s hypotheses of thin plates with large deflections, a mathematical model for quasi-static problems of viscoelastic thin plates was given. By the Galerkin method in spatial domain, the original integro-partial-differential system could be transformed into an integral system. The latter further was reduced to a differential system by using the new method for temporal domain presented in this paper. Numerical results show that compared with the ordinary finite difference method, the new method in this paper is simpler to operate and has some advantages, such as, no storage and quicker computational speed etc.展开更多
The study reveals analytically on the 3-dimensional viscous time-dependent gyrotactic bioconvection in swirling nanofluid flow past from a rotating disk.It is known that the deformation of the disk is along the radial...The study reveals analytically on the 3-dimensional viscous time-dependent gyrotactic bioconvection in swirling nanofluid flow past from a rotating disk.It is known that the deformation of the disk is along the radial direction.In addition to that Stefan blowing is considered.The Buongiorno nanofluid model is taken care of assuming the fluid to be dilute and we find Brownian motion and thermophoresis have dominant role on nanoscale unit.The primitive mass conservation equation,radial,tangential and axial momentum,heat,nano-particle concentration and micro-organism density function are developed in a cylindrical polar coordinate system with appropriate wall(disk surface)and free stream boundary conditions.This highly nonlinear,strongly coupled system of unsteady partial differential equations is normalized with the classical von Kármán and other transformations to render the boundary value problem into an ordinary differential system.The emerging 11th order system features an extensive range of dimensionless flow parameters,i.e.,disk stretching rate,Brownian motion,thermophoresis,bioconvection Lewis number,unsteadiness parameter,ordinary Lewis number,Prandtl number,mass convective Biot number,Péclet number and Stefan blowing parameter.Solutions of the system are obtained with developed semi-analytical technique,i.e.,Adomian decomposition method.Validation of the said problem is also conducted with earlier literature computed by Runge-Kutta shooting technique.展开更多
The kernel energy method(KEM) has been shown to provide fast and accurate molecular energy calculations for molecules at their equilibrium geometries.KEM breaks a molecule into smaller subsets,called kernels,for the p...The kernel energy method(KEM) has been shown to provide fast and accurate molecular energy calculations for molecules at their equilibrium geometries.KEM breaks a molecule into smaller subsets,called kernels,for the purposes of calculation.The results from the kernels are summed according to an expression characteristic of KEM to obtain the full molecule energy.A generalization of the kernel expansion to density matrices provides the full molecule density matrix and orbitals.In this study,the kernel expansion for the density matrix is examined in the context of density functional theory(DFT) Kohn-Sham(KS) calculations.A kernel expansion for the one-body density matrix analogous to the kernel expansion for energy is defined,and is then converted into a normalizedprojector by using the Clinton algorithm.Such normalized projectors are factorizable into linear combination of atomic orbitals(LCAO) matrices that deliver full-molecule Kohn-Sham molecular orbitals in the atomic orbital basis.Both straightforward KEM energies and energies from a normalized,idempotent density matrix obtained from a density matrix kernel expansion to which the Clinton algorithm has been applied are compared to reference energies obtained from calculations on the full system without any kernel expansion.Calculations were performed both for a simple proof-of-concept system consisting of three atoms in a linear configuration and for a water cluster consisting of twelve water molecules.In the case of the proof-of-concept system,calculations were performed using the STO-3 G and6-31 G(d,p) bases over a range of atomic separations,some very far from equilibrium.The water cluster was calculated in the 6-31 G(d,p) basis at an equilibrium geometry.The normalized projector density energies are more accurate than the straightforward KEM energy results in nearly all cases.In the case of the water cluster,the energy of the normalized projector is approximately four times more accurate than the straightforward KEM energy result.The KS density matrices of this study are applicable to quantum crystallography.展开更多
In this work,p⁃phenylenediamine and L⁃cysteine were used as raw materials,and water⁃soluble N,S co⁃doped carbon dots(N,S⁃CDs)with excellent performance were prepared through a one⁃step solvothermal method.The morpholo...In this work,p⁃phenylenediamine and L⁃cysteine were used as raw materials,and water⁃soluble N,S co⁃doped carbon dots(N,S⁃CDs)with excellent performance were prepared through a one⁃step solvothermal method.The morphology and structure of N,S⁃CDs were characterized by transmission electron microscope,X⁃ray diffrac⁃tion,Fourier transform infrared spectroscopy,and X⁃ray photoelectron spectroscopy,and the basic photophysical properties were investigated via UV⁃Vis absorption spectra and fluorescence spectra.Meanwhile,the N,S⁃CDs have excellent luminescence stability with pH,ionic strength,radiation time,and storage time.Experimental results illus⁃trated the present sensor platform exhibited high sensitivity and selectivity in response to baicalein with a detection limit of 85 nmol·L-1.The quenching mechanism is proved to be the inner filter effect.In addition,this sensor can also detect baicalein in biofluids(serum and urine)with good accuracy and reproducibility.展开更多
文摘Based on the Boltzmann’s superposition principles of linear viscoelastic materials and the von K*-rm*-n’s hypotheses of thin plates with large deflections, a mathematical model for quasi-static problems of viscoelastic thin plates was given. By the Galerkin method in spatial domain, the original integro-partial-differential system could be transformed into an integral system. The latter further was reduced to a differential system by using the new method for temporal domain presented in this paper. Numerical results show that compared with the ordinary finite difference method, the new method in this paper is simpler to operate and has some advantages, such as, no storage and quicker computational speed etc.
文摘The study reveals analytically on the 3-dimensional viscous time-dependent gyrotactic bioconvection in swirling nanofluid flow past from a rotating disk.It is known that the deformation of the disk is along the radial direction.In addition to that Stefan blowing is considered.The Buongiorno nanofluid model is taken care of assuming the fluid to be dilute and we find Brownian motion and thermophoresis have dominant role on nanoscale unit.The primitive mass conservation equation,radial,tangential and axial momentum,heat,nano-particle concentration and micro-organism density function are developed in a cylindrical polar coordinate system with appropriate wall(disk surface)and free stream boundary conditions.This highly nonlinear,strongly coupled system of unsteady partial differential equations is normalized with the classical von Kármán and other transformations to render the boundary value problem into an ordinary differential system.The emerging 11th order system features an extensive range of dimensionless flow parameters,i.e.,disk stretching rate,Brownian motion,thermophoresis,bioconvection Lewis number,unsteadiness parameter,ordinary Lewis number,Prandtl number,mass convective Biot number,Péclet number and Stefan blowing parameter.Solutions of the system are obtained with developed semi-analytical technique,i.e.,Adomian decomposition method.Validation of the said problem is also conducted with earlier literature computed by Runge-Kutta shooting technique.
文摘The kernel energy method(KEM) has been shown to provide fast and accurate molecular energy calculations for molecules at their equilibrium geometries.KEM breaks a molecule into smaller subsets,called kernels,for the purposes of calculation.The results from the kernels are summed according to an expression characteristic of KEM to obtain the full molecule energy.A generalization of the kernel expansion to density matrices provides the full molecule density matrix and orbitals.In this study,the kernel expansion for the density matrix is examined in the context of density functional theory(DFT) Kohn-Sham(KS) calculations.A kernel expansion for the one-body density matrix analogous to the kernel expansion for energy is defined,and is then converted into a normalizedprojector by using the Clinton algorithm.Such normalized projectors are factorizable into linear combination of atomic orbitals(LCAO) matrices that deliver full-molecule Kohn-Sham molecular orbitals in the atomic orbital basis.Both straightforward KEM energies and energies from a normalized,idempotent density matrix obtained from a density matrix kernel expansion to which the Clinton algorithm has been applied are compared to reference energies obtained from calculations on the full system without any kernel expansion.Calculations were performed both for a simple proof-of-concept system consisting of three atoms in a linear configuration and for a water cluster consisting of twelve water molecules.In the case of the proof-of-concept system,calculations were performed using the STO-3 G and6-31 G(d,p) bases over a range of atomic separations,some very far from equilibrium.The water cluster was calculated in the 6-31 G(d,p) basis at an equilibrium geometry.The normalized projector density energies are more accurate than the straightforward KEM energy results in nearly all cases.In the case of the water cluster,the energy of the normalized projector is approximately four times more accurate than the straightforward KEM energy result.The KS density matrices of this study are applicable to quantum crystallography.
文摘In this work,p⁃phenylenediamine and L⁃cysteine were used as raw materials,and water⁃soluble N,S co⁃doped carbon dots(N,S⁃CDs)with excellent performance were prepared through a one⁃step solvothermal method.The morphology and structure of N,S⁃CDs were characterized by transmission electron microscope,X⁃ray diffrac⁃tion,Fourier transform infrared spectroscopy,and X⁃ray photoelectron spectroscopy,and the basic photophysical properties were investigated via UV⁃Vis absorption spectra and fluorescence spectra.Meanwhile,the N,S⁃CDs have excellent luminescence stability with pH,ionic strength,radiation time,and storage time.Experimental results illus⁃trated the present sensor platform exhibited high sensitivity and selectivity in response to baicalein with a detection limit of 85 nmol·L-1.The quenching mechanism is proved to be the inner filter effect.In addition,this sensor can also detect baicalein in biofluids(serum and urine)with good accuracy and reproducibility.
