Set-theoretic complete intersections in characteristic

We describe a class of toric varieties which are set-theoretic complete intersections only over fields of one positive characteristic .

     

Conical Algorithm in Global Optimization for Optimizing over Efficient Sets

The problem of optimizing some contiuous function over the efficient set of a multiple objective programming problem can be formulated as a nonconvex global optimization problem with special structure. Based on the conical branch and bound algorithm in global optimization, we establish an algorithm for optimizing over efficient sets and discuss about the implementation of this algorithm for some interesting special cases including the case of biobjective programming problems.     

窄锥冰力幅值与作用周期分析

提出了窄锥结构冰力函数的两个关键参数－冰力幅值和相互作用周期的简化分析方法,得到了与模型试验相近的结果。     

On residually ideals and projective dimension one modules

We prove that certain modules are faithful. This enables us to draw consequences about the reduction number and the integral closure of some classes of ideals.

     

Ab initio molecular orbital study of potential energy surface for the H2NO(B1)→NO(Π)+H2 reaction

The mechanism of the H₂NO(²B₁)→NO(²Π)+H₂ reaction has been examined using ab initio molecular orbital methods. Ground-state and first-excited-state potential surfaces were plotted at the FOCI/cc-pVTZ level of theory as functions of two appropriate internal degrees of freedom. A conical intersection was found on the C_s pathway that is symmetric with respect to the plane perpendicular to the molecular plane of C_2v H₂NO(²B₁). It is therefore considered that trajectories that start from H₂NO(²B₁) towards the product region detour around the conical intersection, pass through the neighborhood of the transition state that is located at the saddle point on the C_s pathway, and finally reach the products, NO(²Π)+H₂. Thus we can explain the mechanism of the H₂NO(²B₁)→NO(²Π)+H₂ reaction, which has remained unclear to date.     

Effect of free-stream turbulence on conical vortex dynamics

The influence of Free-Stream Turbulence (FST) on the space–time dynamics of a conical vortex developing along a A-pillar is studied experimentally. Measurements of unsteady wall pressure and velocity by High Speed-Stereo PIV highlight the important effects of turbulence on the mean and instantaneous properties of the vortex. Very significant increases in Reynolds stresses into the vortex region and in wall fluctuating pressure are observed in the presence of FST. In smooth flow, the frequency content of the pressure and velocity fields is very rich with low and high frequency contributions due to the meandering of the vortex and instabilities in the vortex core. Meandering shows, for the different integral length scales and intensities of turbulence tested, a great receptivity to the presence of a FST and we observe a global motion of the vortex structure at low frequency. This frequency is modulated by the value of the integral length scale of the FST. We show that the mean conical structure is a wave guide for the perturbations of the core but that, with FST, the spatio-temporal evolution of the envelope overwhelms the intrinsic instability of the vortex core observed in smooth flow.     

Numerical computation of end plate effect on Taylor vortices between rotating conical cylinders

End plate effect on Taylor vortices between rotating conical cylinders is studied by numerical method in this paper. We suppose that the inner cone rotates together with the end plate at the top and the outer one as well as the end plate at the bottom remains at rest. It is found that the instability sets in at a critical Reynolds number about Re = 80. Increase Re to about Re = 200 the first single clockwise vortex is formed near the top of the flow system. Further increase Re to about Re = 440 another clockwise vortex is formed under the first one. At about Re = 448 the third vortex is formed which rotates in counterclockwise direction between the first two vortices. With increasing of Re the process continues. Finally, a configuration is obtained with an odd number of vortices in the annulus at about Re = 700, which confirms the experimental observation. Moreover, the local extreme values of pressure and velocity are achieved at the adjacent lines between neighboring vortices or at the medium lines of vortices. The effect of gap size on vortices is also considered. It is shown that the number of vortices increases with decreasing of the gap size and the end plates play an important role in the parity of the number of the vortices.     

Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine

The proton‐transfer reaction in a model aromatic Schiff base, salicylidene methylamine (SMA), in the ground and in the lowest electronically‐excited singlet states, is theoretically analyzed with the aid of second‐order approximate coupled‐cluster model CC2, time‐dependent density functional theory (TD‐DFT) using the Becke, three‐parameter Lee–Yang–Parr (B3LYP) functional, and complete active space perturbation theory CASPT2 electronic structure methods. Computed vertical‐absorption spectra for the stable ground‐state isomers of SMA fully confirm the photochromism of SMA. The potential‐energy profiles of the ground and the lowest excited singlet state are calculated and four photophysically relevant isomeric forms of SMA; α, β, γ, and δ are discussed. The calculations indicate two S₁/S₀ conical intersections which provide non‐adiabatic gates for a radiationless decay to the ground state. The photophysical scheme which emerges from the theoretical study is related to recent experimental results obtained for SMA and its derivatives in the low‐temperature argon matrices (J. Grzegorzek, A. Filarowski, Z. Mielke, Phys. Chem. Chem. Phys. 2011 , 13, 16596–16605). Our results suggest that aromatic Schiff bases are potential candidates for optically driven molecular switches.     

The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine

The influence of water on the photo-deactivation process of 4-aminopyrimidine has been investigated by means of microsolvation and continuum solvation models. Two- and four-water models were used for the former purpose. Vertical excitations, stationary points on the first excited singlet surface, conical intersections (minima on the crossing seam) and reaction paths have been investigated at the state-averaged complete active space self-consistent field (CASSCF) and multistate CAS perturbation theory to second order (MS-CASPT2) levels of theory. A destabilizing effect of 0.2–0.3 eV has been observed for nπ∗ states while the ππ∗ state is almost unaffected. The two-water model gives already a good representation of hydration effects, especially when combined with the continuum model. A small enhancement of energy barriers (∼0.1 eV) is observed leading to the conclusion that the photodynamics of 4-aminopyrimidine should be affected only little by these solvent effects.