Lithium Insertion Mechanism in Iron-Based Oxyfluorides with Anionic Vacancies Probed by PDF Analysis

The mechanism of lithium insertion that occurs in an iron oxyfluoride sample with a hexagonal–tungsten–bronze (HTB)-type structure was investigated by the pair distribution function. This study reveals that upon lithiation, the HTB framework collapses to yield disordered rutile and rock salt phases followed by a conversion reaction of the fluoride phase toward lithium fluoride and nanometer-sized metallic iron. The occurrence of anionic vacancies in the pristine framework was shown to strongly impact the electrochemical activity, that is, the reversible capacity scales with the content of anionic vacancies. Similar to FeOF-type electrodes, upon de-lithiation, a disordered rutile phase forms, showing that the anionic chemistry dictates the atomic arrangement of the re-oxidized phase. Finally, it was shown that the nanoscaling and structural rearrangement induced by the conversion reaction allow the in situ formation of new electrode materials with enhanced electrochemical properties.     

A possible counterexample to well posedness of entropy solutions and to Godunov scheme convergence

A particular case of initial data for the two-dimensional Euler equations is studied numerically. The results show that the Godunov method does not always converge to the physical solution, at least not on feasible grids. Moreover, they suggest that entropy solutions (in the weak entropy inequality sense) are not well posed.

     

Aggregate error locator and error value computation in AG codes

The aggregate error locator is defined and a computation method is given. The aggregate error locator is then used in a type of Forney algorithm to compute the error values in the received words of a Ca,b algebraic geometry code.     

运用量子约束动力学对具有耗散的量子位的追踪控制

在有限温度环境内，量子约束动力学及其追踪控制可使退相干系统的相干性稳定一段时间.约束方程产生的控制场能够按量子比特的动力学状态进行控制(量子动力学轨道的反馈控制)；依靠量子比特的这种反馈效应，可使量子位稳定在设定的时间内.同时，在量子位的稳定方面，温度扮演一种消极的角色. 关键词： 量子约束动力学 耗散量子位的控制 追踪控制 量子比特的反馈效应     

一类无穷下三角矩阵的代数性质

修正了 [4,5]中的 Jabotinsky矩阵,得到并证明了一类无穷下三角矩阵T（f）的一些性质,最后,导出了一些与导数相关的反演关系和组合恒等式.     

Analysis of a 2D “liquid”plasma lattice

Adustyplasmacanbedefinedasacomplicatedplasmacontainingsmallsolidmattercalleddustgrainsordustparticles,whichareusuallychargednegatively,duetoelectronshighermobilitythanion,bycollectingelectronsandionsfromthebackgroundplasma.Theuniverseisfilledwithdustyplasmassuchasplanetaryrings,comettails,andnebulae.Also,inindustrialplasmaprocessing,particulatessuspendedinplasmaarethemajorcontaminationinsemiconductormanufacture.Studiesondustyplasmahavebeenextendedtofar-flungtopicssuchaswaves,instabilities,stro…     

A theoretical study of the ion pair SN2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism

This paper is devoted to a detailed theoretical study of an ion pair S_N2 reaction LiNCO+CH₃F in the gas phase and in solution at the level of MP2(full)/6-31+G**//HF/6-31+G**. Two possible reaction mechanisms, inversion and retention, are discussed. There are eight possible reaction pathways. The inversion mechanism is more favorable no matter in the gas phase or in solution based on analyses of the transition structures. Methyl isocyanate should form preferentially in the gas phase and more stable methyl cyanate is the main product in solution. The retardation of the reaction in solvents was attributed to the difference in solvation in the separated reactants and in the transition state.     

Transport of Neutrally Buoyant and Dense Variably Sized Colloids in a Two-Dimensional Fracture with Anisotropic Aperture

The transport of monodisperse as well as polydisperse colloid suspensions in a two-dimensional, water saturated fracture with spatially variable and anisotropic aperture is investigated with a particle tracking model. Both neutrally buoyant and dense colloid suspensions are considered. Although flow and transport in fractured subsurface formations have been studied extensively by numerous investigators, the transport of dense, polydisperse colloid suspensions in a fracture with spatially variable and anisotropic aperture has not been previously explored. Simulated snapshots and breakthrough curves of ensemble averages of several realizations of a log-normally distributed aperture field show that polydisperse colloids exhibit greater spreading than monodisperse colloids, and dense colloids show greater retardation than neutrally buoyant colloids. Moreover, it is demonstrated that aperture anisotropy oriented along the flow direction substantially increases colloid spreading; whereas, aperture anisotropy oriented transverse to the flow direction retards colloid movement.     

Ergodic isospectral theory of the Lax pairs of Euler equations with harmonic analysis flavor

Isospectral theory of the Lax pairs of both 3D and 2D Euler equations of inviscid fluids is developed. Eigenfunctions are represented through an ergodic integral. The Koopman group and mean ergodic theorem are utilized. Further harmonic analysis results on the ergodic integral are introduced. The ergodic integral is a limit of the oscillatory integral of the first kind.