Theoretical Study on the Spectroscopic Parameters and Transition Properties of MgH Radical Including Spin-orbit Coupling

An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI＋Q method with a quintuple-zeta quality basis set. The reliable potential energy curves of the five A-S states of MgH are derived. Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results. The permanent dipole moments （PDMs） and the spin-orbit （SO） matrix elements of A-S states are computed. The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point. The SOC effect leads to the five A-S states split into ten Ω states and results in the double potential well of （2）1//2 state. Finally, the transition properties from the （2）1//2, （1）3//2 and （3）1//2 states to the ground state X2∑＋1//2 transitions are obtained, including the transition dipole moments, Franck-Condon factors and radiative lifetimes.

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl_2:V^(2+) and CsMgX_3:V_^(2+)(X=Cl,Br) systems

This paper systematically investigates the local distortion and electron paramagnetic resonance （EPR） parameter for CdCl2：V^2＋ and CsMgX3：V^2＋ （X=Cl, Br） systems on the basis of the complete energy matrix, in which not only the contributions due to the spin-orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin-orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin-orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl2：V^2＋ and elongation distortions for CsMgX3：V^2＋ （X：Cl, Br）, respectively. It notes that the empirical formula R≈RH T （ri - rh）/2 is not suitable for CdCl2：V^2＋ and CsMgX3：V^2＋ （X=Cl, Br） systems. The contributions of ligand to spin-orbit coupling interaction cannot be neglected for strong covalent systems, especially for V^2＋ doped in CsMgBr3：V^2＋.

An application of the A-4DEnVar to coupled parameter optimization

In variational methods,coupled parameter optimization(CPO) often needs a long minimization time window(MTW) to fully incorporate observational information,but the optimal MTW somehow depends on the model nonlinearity.The analytical four-dimensional ensemble-variational(A-4DEnVar) considers model nonlinearity well and avoids adjoint model.It can theoretically be applied to CPO.To verify the feasibility and the ability of the A-4DEnVar in CPO,“twin” experiments based on A-4DEnVar CPO are conducted for the first time with the comparison of four-dimensional variational(4D-Var).Two algorithms use the same background error covariance matrix and optimization algorithm to control variates.The experiments are based on a simple coupled oceanatmosphere model,in which the atmospheric part is the highly nonlinear Lorenz-63 model,and the oceanic part is a slab ocean model.The results show that both A-4DEnVar and 4D-Var can effectively reduce the error of state variables through CPO.Besides,two methods produce almost the same results in most cases when the MTW is less than 560 time steps.The results are similar when the MTW is larger than 560 time steps and less than 880 time steps.The largest MTW of 4 D-Var and A-4DEnVar are 1 200 time steps.Moreover,A-4DEnVar is not sensitive to ensemble size when the MTW is less than 720 time steps.A-4DEnVar obtains satisfactory results in the case of highly nonlinear model and long MTW,suggesting that it has the potential to be widely applied to realistic CPO.

Discrete gap breathers in a two-dimensional diatomic face-centered square lattice

In this paper we study the existence and stability of two-dimensional discrete gap breathers in a two-dimensional diatomic face-centered square lattice consisting of alternating light and heavy atoms, with on-site potential and coupling potential. This study is focused on two-dimensional breathers with their frequency in the gap that separates the acoustic and optical bands of the phonon spectrum. We demonstrate the possibility of the existence of two-dimensional gap breathers by using a numerical method. Six types of two-dimensional gap breathers are obtained, i.e., symmetric, mirror-symmetric and asymmetric, whether the center of the breather is on a light or a heavy atom. The difference between one-dimensional discrete gap breathers and two-dimensional discrete gap breathers is also discussed. We use Aubry＇s theory to analyze the stability of discrete gap breathers in the two-dimensional diatomic face-centered square lattice.

Soil-water characteristics of Gaomiaozi bentonite by vapour equilibrium technique

Soil-water characteristics of Gaomiaozi(GMZ)Ca-bentonite at high suctions(3–287MPa)are measured by vapour equilibrium technique.The soil-water retention curve(SWRC)of samples with the same initial compaction states is obtained in drying and wetting process.At high suctions,the hysteresis behaviour is not obvious in relationship between water content and suction,while the opposite holds between degree of saturation and suction.The suction variation can change its water retention behaviour and void ratio.Moreover,changes of void ratio can bring about changes in degree of saturation.Therefore,the total change in degree of saturation includes changes caused by suction and that by void ratio.In the space of degree of saturation and suction,the SWRC at constant void ratio shifts to the direction of higher suctions with decreasing void ratio.However,the relationship between water content and suction is less affected by changes of void ratio.The degree of saturation decreases approximately linearly with increasing void ratio at a constant suction.Moreover,the slope of the line decreases with increasing suction and they show an approximately linear relationship in semi-logarithmical scale.From this linear relationship,the variation of degree of saturation caused by the change in void ratio can be obtained.Correspondingly,SWRC at a constant void ratio can be determined from SWRC at different void ratios.

A computational model of the human glucose-insulin regulatory system

Objective：A computational model of insulin secretion and glucose metabolism for assisting the diagnosis of diabetes mellitus in clinical research is introduced.The proposed method for the estimation of parameters for a system of ordinary differential equations（ODEs）that represent the time course of plasma glucose and insulin concentrations during glucose tolerance test（GTT）in physiological studies is presented.The aim of this study was to explore how to interpret those laboratory glucose and insulin data as well as enhance the Ackerman mathematical model.Methods：Parameters estimation for a system of ODEs was performed by minimizing the sum of squared residuals（SSR）function,which quantifies the difference between theoretical model predictions and GTT＇s experimental observations.Our proposed perturbation search and multiple-shooting methods were applied during the estimating process.Results：Based on the Ackerman＇s published data,we estimated the key parameters by applying R-based iterative computer programs.As a result,the theoretically simulated curves perfectly matched the experimental data points.Our model showed that the estimated parameters,computed frequency and period values,were proven a good indicator of diabetes.Conclusion：The present paper introduces a computational algorithm to biomedical problems,particularly to endocrinology and metabolism fields,which involves two coupled differential equations with four parameters describing the glucose-insulin regulatory system that Ackerman proposed earlier.The enhanced approach may provide clinicians in endocrinology and metabolism field insight into the transition nature of human metabolic mechanism from normal to impaired glucose tolerance.

The Effects of Post-Stenotic Dilatations on the Flow of Couple Stress Fluid through Stenosed Arteries

The flow of incompressible couple stress fluid in a circular tube with stenosis and dilatations has been investigated. The stenosis was assumed to be axially symmetric and mild. The flow equations have been linearized and the expressions for the resistance to the flow, velocity, pressure drop, wall shear stress have been derived. The effects of various parameters on these flow variables have been investigated. It is found that the resistance to the flow and pressure drop increase with height of the stenosis and decrease with post stenotic dilatation. Pressure drop decreases with couple stress fluid parameter for both stenosis and post stenotic dilatation. Further, the wall shear stress increases with height of the stenosis and couple stress parameter but decreases with post stenotic dilatation and couple stress fluid parameter.