草酰胺分子构型、稳定性、IR光谱及分子轨道的密度泛函与从头算研究

运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性     

The Laplace transform on time scales revisited

In this work, we reexamine the time scale Laplace transform as defined by Bohner and Peterson [M. Bohner, A. Peterson, Dynamic Equations on Time Scales: An Introduction with Applications, Birkhäuser, Boston, 2001; M. Bohner, A. Peterson, Laplace transform and Z-transform: Unification and extension, Methods Appl. Anal. 9 (1) (2002) 155-162]. In particular, we give conditions on the class of functions which have a transform, develop an inversion formula for the transform, and further, we provide a convolution for the transform. The notion of convolution leads to considering its algebraic structure—in particular the existence of an identity element—motivating the development of the Dirac delta functional on time scales. Applications and examples of these concepts are given.     

An invariance of geometric mean with respect to Lagrangian means

The invariance of the geometric mean G with respect to the Lagrangian mean-type mapping (Lf,Lg), i.e. the equation G○(Lf,Lg)=G, is considered. We show that the functions f and g must be of high class regularity. This fact allows to reduce the problem to a differential equation and determine the second derivatives of the generators f and g.     

Vehicle density and velocity estimation on highways for on-ramp metering control

A scheme for vehicle density and velocity estimation in a stretch of highway based on a modified cell transmission model [C. F. Daganzo, Transportation Research, Part B, 28B(4),269–287, 1994. Elsevier is presented. The scheme is intended for use with on-ramp metering control algorithms, providing local knowledge of densities and velocities that is helpful to improve on-ramp metering control performance. Estimation of density is obtained by nonlinear estimators, while velocity estimation is obtained by gradient algorithms. There is one density–velocity estimator for free traffic flow and other for congested traffic flow. Both estimator schemes work in parallel. The final estimation of density and velocity results from a convex combination of the predictions of the two estimators. This combination depends on occupancy or density measurements at the boundaries of the stretch and is produced by a fuzzy inference system. Stability and convergence of the density and velocity estimation scheme is proved by Lyapunov based techniques. Simulation results comparing measured and estimated traffic data are presented. They confirm good performance of the estimators. Research sponsored by grants UNAM PAPIIT IN110403 and CONACYT 47583.     

Heat of adsorption and density distribution in slit pores with defective walls: GCMC simulation studies and comparison with experimental data

The adsorption behavior (capacity, density distribution and packing density) and the isosteric heat versus loading in a slit pore whose walls contain defective graphene layers are investigated in this paper. The defective wall is characterized by the extent and size of the defect. Simulation results obtained with the Grand Canonical Monte Carlo method reveal complex patterns of isosteric heat, and this complex behavior is a result of the interplay between three factors: (i) the surface heterogeneity (solid-fluid interaction, sites with varying degree of affinity), (ii) fluid-fluid interaction and (iii) the overlapping of potentials exerted by the two defective walls. We illustrate this with argon adsorption in pores of various sizes, and results obtained from the simulation agree qualitatively with the experimental data at 77 K on Saran microporous S600H and micro-mesoporous S84 charcoals of Beebe et al. [R.A. Beebe, B. Millard, J. Cynarski, J. Am. Chem. Soc. 75 (1953) 839]. The S600H was found to contain pores predominantly in the neighborhood of 7 Å with 30% of defect and a defective size of 2.84 Å. This is consistent with the argument made by Beebe et al. that this sample is a microporous solid and most pores can accommodate only one layer. The other sample, S84, has larger pores than S600H, and it is found that it has a wider pore size distribution and the pore width is centered at about 12 Å.     

Nonlinear second-order equations with functional implicit impulses and nonlinear functional boundary conditions

In this paper we deal with nonlinear second-order boundary value problems with impulses. The impulsive functions depend implicitly on the different considered variables and the boundary value conditions are nonlinear. In both cases functional dependence on the solution is allowed. The existence results follow from the existence of a pair of well-ordered lower and upper solutions.     

Periodic solutions for p-Laplacian neutral functional differential equation with multiple deviating arguments

By using the theory of coincidence degree, we study a kind of periodic solutions to p-Laplacian neutral functional differential equation with multiple deviating arguments, a new result on the existence of periodic solutions is obtained.     

OSCILLATION FOR NONAUTONOMOUS NEUTRAL DYNAMIC DELAY EQUATIONS ON TIME SCALES

The article is concerned with oscillation of nonautonomous neutral dynamic delay equations on time scales. Sufficient conditions are established for the existence of bounded positive solutions and for oscillation of all solutions of this equation. Some results extend known results for difference equations when the time scale is the set Z of positive integers and for differential equations when the time scale is the set R of real numbers.     

Density functional theory study on antiferromagnetic interactions in a silver (I) complex of nitronyl nitroxide

A one-dimensional (1D) silver (I) complex of nitronyl nitroxide with fairly strong antiferromagnetic interaction, in which the metal ions are diamagnetic, is investigated by means of the ab initio crystal orbital method based on the density functional theory. The calculated values of the magnetic coupling constant (J) are close to the experimental measured J value in the periodic system. The magneto-structural correlation reveals that the existence of an antiferromagnetic coupling pathway along nitronyl nitroxide units via silver (I) ion in this system. The spin population distribution also shows the existence of spin delocalization along the ONCNO–Ag–ONCNO, which affords a rational interpretation for the antiferromagnetic interaction mechanism.     

具p-Laplacian算子型奇异边值问题的正解

考虑一类p-Laplacian算子型泛函微分方程的奇异边值问题,利用锥不动点定理,得到了其正解及多个正解存在的充分条件．