The Role of Radical Bridges in Polynuclear Single-Molecule Magnets

Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of N -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the N -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs.     

Vertex-disjoint rainbow triangles in edge-colored graphs

Let $G$ be an edge-colored graph of order $n$. The minimum color degree of $G$, denoted by ${\delta }^c\left(G\right)$, is the largest integer $k$ such that for every vertex $v$, there are at least $k$ distinct colors on edges incident to $v$. We say that an edge-colored graph is rainbow if all its edges have different colors. In this paper, we consider vertex-disjoint rainbow triangles in edge-colored graphs. Li (2013) showed that if ${\delta }^c\left(G\right)\ge (n+1)∕2$, then $G$ contains a rainbow triangle and the lower bound is tight. Motivated by this result, we prove that if $n\ge 20$ and ${\delta }^c\left(G\right)\ge (n+2)∕2$, then $G$ contains two vertex-disjoint rainbow triangles. In particular, we conjecture that if ${\delta }^c\left(G\right)\ge (n+k)∕2$, then $G$ contains $k$ vertex-disjoint rainbow triangles. For any integer $k\ge 2$, we show that if $n\ge 16k-12$ and ${\delta }^c\left(G\right)\ge n∕2+k-1$, then $G$ contains $k$ vertex-disjoint rainbow triangles. Moreover, we provide sufficient conditions for the existence of $k$ edge-disjoint rainbow triangles.     

The mechanism of ethylene polymerization by nickel salicylaldiminato catalysts - Agostic interactions and their kinetic isotope effects

The ethylene polymerization reaction of a neutral nickel catalyst was studied by DFT calculations at the Becke3LYP/6-31G(d) level of theory. As in related cases a β-agostic bond stabilizes the nickel alkyl ground states. Transition states for the insertion of the olefin show a distinct α-agostic interaction, which has not been observed for late metal polymerization catalysts before. An ethylene-alkyl complex was identified as the resting state of the reaction. The overall barrier height of the reaction amounts to 17.54 kcal/mol, which slightly increases to 17.60 kcal/mol for the polymerization of deuterated ethylene. Therefore, a small positive kinetic isotope effect (k_H/k_D = 1.09) can be calculated, which is caused by the α-agostic interaction in the transition state. A comparison to other late metal based polymerization systems reveals that the ethylene coordination step of highly active catalysts is significantly lower in energy compared to catalysts which are only moderately active.     

人体中的伯努利方程

本文从设计实验入手,形象诠释伯努利原理,并从物理学角度出发,根据人体体液流动的实际情况,运用伯努利原理及经典的伯努利方程,从人体血液循环、房水循环的压力形成和改变方面,把物理学的基本理论运用于分析人体体液压力的变化。     

The Chang-Łoś-Suszko theorem in a topological setting

The Chang-Łoś-Suszko theorem of first-order model theory characterizes universal-existential classes of models as just those elementary classes that are closed under unions of chains. This theorem can then be used to equate two model-theoretic closure conditions for elementary classes; namely unions of chains and existential substructures. In the present paper we prove a topological analogue and indicate some applications.     

A Reliability Analysis of Calculated Results for Odd-Even and Odd-Odd Nuclei in Relativistic Mean-Field Theory

We calculate the binding energies of Ni, Cu, Xe, Cs, Pt, Au, Np, Pu isotope chains using two interaction parameter sets NL-3 and NL-Z, and compared the relative errors of the even-even nuclei with those of odd-even nuclei and odd-odd nuclei. We find that the errors of binding energy of odd-even and odd-odd nuclei are not bigger than the one of even-even nuclei. The result shows that comparing with even-even nuclei, there is no systematic error and approximation in the calculations of the binding energy of odd-even and odd-odd nuclei with relativistic mean-field theory. In addition, the result is explained theoretically.     

Instabilities in the Chapman-Enskog Expansion and Hyperbolic Burnett Equations

It is well-known that the classical Chapman-Enskog procedure does not work at the level of Burnett equations (the next step after the Navier-Stokes equations). Roughly speaking, the reason is that the solutions of higher equations of hydrodynamics (Burnett's, etc.) become unstable with respect to short-wave perturbations. This problem was recently attacked by several authors who proposed different ways to deal with it. We present in this paper one of possible alternatives. First we deduce a criterion for hyperbolicity of Burnett equations for the general molecular model and show that this criterion is not fulfilled in most typical cases. Then we discuss in more detail the problem of truncation of the Chapman-Enskog expansion and show that the way of truncation is not unique. The general idea of changes of coordinates (based on analogy with the theory of dynamical systems) leads finally to nonlinear Hyperbolic Burnett Equations (HBEs) without using any information beyond the classical Burnett equations. It is proved that HBEs satisfy the linearized H-theorem. The linear version of the problem is studied in more detail, the complete Chapman-Enskog expansion is given for the linear case. A simplified proof of the Slemrod identity for Burnett coefficients is also given.     

具有模糊数的模糊多目标群体决策优选模型与方法

多目标群体决策问题是运筹学的一个重要研究领域，目前已经提出了一些有效的决策方法。但对目标值和权重均为模糊数的模糊多目标群体决策问题却研究不多，本对此类模糊多目标群体决策问题进行了探讨，利用相对正理想方案与相对负理想方案概念定义了相对差异距离，进而建立了模糊多目标群体决策优选模型与方法，并通过战役决心方案的评价说明了该方法是可行、有效的，可作为军事决策与决策支持系统的备选方法。     

Field Theory Methods in Classical Dynamics

A Dirac picture perturbation theory is developed for the time evolution operator in classical dynamics in the spirit of the Schwinger–Feynman–Dyson perturbation expansion and detailed rules are derived for computations. Complexification formalisms are given for the time evolution operator suitable for phase space analyses, and then extended to a two-dimensional setting for a study of the geometrical Berry phase as an example. Finally a direct integration of Hamilton's equations is shown to lead naturally to a path integral expression, as a resolution of the identity, as applied to arbitrary functions of generalized coordinates and momenta.