Tsallis-q entanglement is a well-known entanglement measures which obeys a tighter monogamy inequality with q∈[2,3]. We extend the range of q for analytic formula of Tsallis-q entanglement to q∈[(5-√13)/2,(5+√13)/2], and prove that it is a tighter monogamy inequality of quantum entanglement in terms of squared Tsallis-q entanglement. It is tighter than existing ones,and the range of q become broader than tighter monogamy inequality using Tsallis-q entanglement.

Molecular dynamics simulations are used to study interfacial interaction and diffusion properties of CNT/polymer chains. It shows that —CH₃ decreases interfacial interaction energies of PE/CNT and PP/CNT systems. However, interfacial interaction energy of CNT/PEO modified with —CH₃ is increased. Compare interaction energies between pure CNT and PE, PP and PEO, we found that the interfacial interaction energy increased as CNT modified with —OH and —COOH. And the strength satisfies —COOH<—OH. Besides, total energies of PE/CNT, PP/CNT and PEO/CNT modified with —CH₃, —OH and —COOH are reduced. The decrease rate follows rule: —COOH < —OH < —CH₃. Coulomb energy plays the main role in the non-bond energies rather than vdW energy. Moreover, diffusion coefficient of functional CNT/PE, CNT/PP and CNT/PEO are obviously reduced by the impose of function groups, and the diffusion coefficient of the polymer chains satisfy —COOH<—OH<—CH₃.

We obtained a class of solitary wave solutions of modified Benjamin-Bona-Mahony (mBBM) equation with kink-antikink structure by using hybolic-function expansion method. Solitary wave solution reduces to a kink-like solution or bell-like solution under different limitations. We analyzed structures of solitary wave with double kinks. Dynamical stability is investigated numerically with a finite difference scheme. The scheme is implicit and it is absolutely stable in linearization sense. It indicates that single soliton with double kinks is stable under different disturbances. Meanwhile,collision of two solitary waves is numerically simulated. It was found that collision between two solitary waves can be either elastic or inelastic.

Energy levels of ground state and low-lying excited states of hydrogenic impurities in InAs quantum rings are investigated with effective mass approximation and perturbation method.It shows that energy levels of electron do not change with electronic radial coordinate.They have characteristics of two-dimensional hydrogen atom energy levels in parabolic potential platform area.Energy levels of electron are sensitively dependent on radius of the quantum ring.There exist a minimum on account of parabolic confinement potential in area of parabolic potential with finite depth.Degenerate energy levels of the first excited state for hydrogenic impurities are not relieved.As n ≥ 2 degenerate energy levels are split and energy spacings increase with increase of the radius.

Electronic structures of unsaturated and H saturated GaN nanowires with diameters of 9.5Å, 15.9Å and 22.5Å are studied with generalized gradient approximation (GGA) of density functional theory (DFT). Results show that unsaturated and H saturated GaN nanowires have direct band gaps. Band gaps of unsaturated GaN nanowires decrease with the increase of nanowire diameter, but not significantly. Band gaps of H saturated GaN nanowires decrease with the increase of nanowire diameter as well. They are more apparent than unsaturated ones. 2p electrons of N atoms in surface of unsaturated GaN nanowires locate at top of valence band, and 4p electrons of Ga atoms in surface locate at bottom of conduction band. These two kinds of electrons are local which decide the band gap. Surface effect of surface atoms can be eliminated by saturating with hydrogen atoms.

Based on log-conformation method developed recently,a log-conformation-based fractional step algorithm with stabilization mechanism is proposed by virtue of the finite increment calculus(FIC)process.The algorithm remarkably reduces computational cost within each iteration step compared with existed coupled solution schemes.Meanwhile it bypasses finite difference approximation for gradient of conformation tensor.As FIC process is introduced as pressure stabilization mechanism,restrictions on u-p interpolations imposed by LBB compatibility conditions are circumvented and equal-lower-order interpdlations for u-p are allowed to apply.Numerical simulations for cylinder flow show excellent stabilization and accuracy of the proposed algorithm.

Defect modes in a photonic crystal slab cavity are calculated with finite difference time domain method and group theory. Using symmetry boundary eondition.all frequencies of defect modes are obtained through dipole driving-sources with a broadband pulse.For one given frequency of defect mode,we use narrowband pulse to excite one single defect mode.Numerical results show that all defect modes with different symmetries can be obtained with this method.

With Lennard-Jones interaction potentials a GSS-3 molecular model is proposed to study transport properties of gas,such as coefficient of viscosity,self-diffusion and diffusion of molecules.The model is applied to unstructured direct simulation Monte Carlo method.Numerical results confirm feasibility of the model.

A substructure method and a dual reciprocity boundary element method(DRBEM) are applied to calculate four-pole parameters and transmission loss of ducts and silencers with complex flow.Basic principle and numerical procedure are introduced in detail.It is shown that the DRBEM is valid to compute four-pole parameters and transmission loss of ducts and silencers with subsonic complex flow with higher Mach number.The substructure method reduces numerical complexity of the DRBEM and improves accuracy and computation speed.

The B3LYP method of density functional theory(DFT) is used to optimize geometry configuration,stability and frequency calculation of Ga_nN⁺(n=2~8) and Ga_nN₂⁺(n=1~7) cation clusters at the level of 6-31G^*.Ground state of Ga_nN⁺(n=2~8) and Ga_nN₂⁺(n=1~7) clusters are obtained.The geometry of clusters transforms from a planar structure to a spacial structure as cluster sizes of Ga_nN⁺(n=2~8) and Ga_nN₂⁺(n=1~7) are increased to 6 and 7,respectively.Among Ga_nN⁺(n=2~8) and Ga_nN₂⁺(n=1~7) cation clusters,Ga₄N⁺,Ga₆N⁺,Ga₃N₂⁺ and Ga₅N₂⁺ are stabler.

Bistatic radar cross sections (RCS) of NACA0012 and a square-pole of metal are computed with 2D FDTD program. Numerical results are consistent with those of literature available. Hence the 2D FDTD program is shown correct and effective. Calculations are performed for the bistatic RCS of 2D wings, sweepback-wings and triangle-wings. These results show that wings with different figure have different profiles of RCS and varying angle χ causes the change of sweepback-wing' and triangle-wing's RCS. The requirement of reducing RCS could be reached through choosing different figure of wing or varying χ according to the design demand.

Because the number of tetrahedral elements in three dimensional field division is too great and will need too much computer memory and run time,the control volume finite element method based on parallelepiped elements is presented. In this method,the number of elements is much smaller and the number of points is egual to that in using tetrahedral elements. The divergence theorem can be used to translate the volume integral into the surface integral corresponding to the same control volume of grid points so that the upwind interpolated scheme for convection variables can be used. Through three test problems,it is proved that this method is valid for numerical simulation of three dimensional fluid flow and heat transfer under the limit of computer memory and run speed.

It presents details of the results of natural convection flows for Ra≤10⁷ on semicircular cavity.The control volume finite element method based on unstructured grids and mass weighted upwind scheme is employed to discretize governing equations, and the fronts method is employed to solve the pressure discretization equations.For all of Ra≤10⁵, the present results are very agreement with the previous literature, and for Ra=10⁶、10⁷, the iterations have not run into the difficulty of convergence.

In this paper, a finite differential heat transfer computer code HEATING-5 has been used to model the thermal hydraulic problems of a He-cooled first wall for fusion breeder. The numerical techniquws of solving steady and transient state heat conduction equations are presented. The numerical calculations have been done. The temperature distributions of the coolant in different flow locations have been calcultaed by analytical method as the iuput parameters of the HEATING-5 code. in order go conform the fluid terms in the energy balance equation which are not included in the original code. Meanwhile, another finiteelement heat transfer computer code AYER, which includes forced convection flow terms in the heat transfer equation, is also used to solve the same problem. It shoes that the results by using HEATING-5 code to model coolant flow heat transfer are well consistent with that by using AYER code.