Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si,Ge, Sn)

Structural Chemistry - The bimolecular and termolecular complexes involving F2TO (T = Si, Ge, Sn) and XCN/BrY (X = H, Br, CH3, and PH2; Y = F, CN, OH, and H)...     

Properties of RhP predicted by first-principles

Using density functional theory combined with a global crystal structure search with the particle swarm optimization method, we propose three stable three-dimensional (3D) metallic RhP structures, namely, the Cmcm (RhP-I), P6/mmm (RhP-II), and P6₃mc (RhP-III) phases. All these structures are found to be dynamically stable through vibrational normal mode calculations, indicating that they could be successfully synthesized in experiments. We show that the RhP-I phase has a relatively high thermodynamic stability and high mechanical strength in comparison with the others. The RhP-II and RhP-III phases have porous structures which could accommodate small atoms or molecules. However their thermodynamics are poor, especially the RhP-III phase. The RhP-II structure is stable at 500 K, but the RhP-III fails to survive even at the freezing point of water. Importantly, all these materials have one dimensional conducting channels corresponding to ultrahigh Fermi velocities. Moreover, the porous hexagonal RhP-II and III structures exhibit excellent ability to trap lithium, hydrogen, oxygen, and boron atoms. The RhP-II structure could be especially useful for directly dissociating the hydrogen molecule into two atoms without an energy barrier. In the present study, we identify three new metallic structures to the family of RhP structures, and anticipate their potential for technological applications.     

On an entropy of ℤ + k -actions

In this paper,a definition of entropy for Z＋k（k≥2）-actions due to Friedland is studied.Unlike the traditional definition,it may take a nonzero value for actions whose generators have finite（even zero） entropy as single transformations.Some basic properties are investigated and its value for the Z＋k-actions on circles generated by expanding endomorphisms is given.Moreover,an upper bound of this entropy for the Z＋k-actions on tori generated by expanding endomorphisms is obtained via the preimage entropies,which are entropy-like invariants depending on the ＂inverse orbits＂ structure of the system.     

A Lie theoretic categorification of the coloured Jones polynomial

We use the machinery of categorified Jones-Wenzl projectors to construct a categorification of a type A Reshetikhin-Turaev invariant of oriented framed tangles where each strand is labelled by an arbitrary finite-dimensional representation. As a special case, we obtain a categorification of the coloured Jones polynomial of links.     

Termination of a pinned spiral wave by the wave train with a free defect

Nonlinear Dynamics - Spiral waves in the cardiac tissue may cause life-threatening arrhythmia. Such waves can be anchored to a local heterogeneity and form stable pinned waves, which are difficult...     

Required minimum cavity dispersion in stable,graphene mode-locked,Yb-doped fiber lasers

Optical Review - We have numerically investigated the required minimum cavity dispersion (RMCD) for obtaining stable pulses in net normal dispersion, graphene mode-locked, Yb-doped fiber lasers...     

基于摄动法的压敏储层非线性渗流问题研究

研究地层压力变化对渗流特征的影响,对低渗透储层、碳酸盐岩储层,或其他致密性储层的油气开采和储层改造都具有重要意义.在考虑渗流压力梯度平方项存在的前提下,运用摄动法求解的相关理论,将渗透率随压力的变化融入到渗流问题的求解过程中,有效地求解了该类压敏型储层的非线性渗流问题.结果表明,在实际应用中,尤其是在储层压敏性较弱的情况下,可考虑直接用0阶摄动解即可满足较好的计算精度;储层的压敏性越强,越适宜通过用摄动解的修正,来达到精确求解的目的.     

Mechanism and Stereoselectivity of the Elementometalation Process of Activated Alkyne RCCR(RCO2Me) by Cp2TaH3

The elementometalation process is a fundamental chemical step in several catalytic cycles. In this work, density functional theory computations have elucidated the detailed elementometalation mechanism of activated alkyne RCCR(RCO₂Me) by Cp₂TaH₃ and rationalized the selectivity in experimental findings. The calculated results show that in the formation process of (E)-olefin monohydride((E)-Pro), the Gibbs free energy barrier is low and the entire reaction is spontaneous and exothermic; thus, (E)-Pro can be formed easily. The formation of (Z)-η²-olefin monohydride complex ((Z)-Pro) is difficult due to its high Gibbs free energy barrier. The formation process (E)-Pro consists of the following five steps: hydride H1-shift, conformational isomerism 1, hydride H2-shift, conformational isomerism 2, and olefin coordination process. Topological analysis shows that there is a five-membered ring plane structure in the reaction pathway and that the final product (E)-Pro belongs to a typical η²-olefin monohydride complex. Our calculated results provide an explanation for experimental observations and useful insights for further development of olefin functionalization. © 2019 Wiley Periodicals, Inc.