A Molecular Thermochromic Ferroelectric

Molecular ferroelectrics have attracted considerable interests because of their easy and environmentally friendly processing, low acoustical impedance and mechanical flexibility. Herein, a molecular thermochromic ferroelectric, N,N′‐dimethyl‐1,4‐diazoniabicyclo[2.2.2]octonium tetrachlorocuprate(II) ([DMe‐DABCO]CuCl₄) is reported, which shows both excellent ferroelectricity and intriguing thermochromism. [DMe‐DABCO]CuCl₄ undergoes a ferroelectric phase transition from Pca2₁ to Pbcm at a significantly high Curie temperature of 413 K, accompanied by a color change from yellow to red that is due to the remarkable deformation of [CuCl₄]^2? tetrahedron, where the ferroelectric and paraelectric phases correspond to yellow and red, respectively. Combined with multiple bistable physical properties, [DMe‐DABCO]CuCl₄ would be a promising candidate for next‐generation smart devices, and should inspire further exploration of multifunctional molecular ferroelectrics.     

Molecular dynamics simulation of gas adsorption on defected graphene

Gas sensing is one of the most promising applications for graphene. Using molecular dynamics simulation method, adsorption isotherm of xenon (Xe) gas on defected and perfect graphene is studied in order to investigate sensing properties of graphene for Xe gas. In this method, first generation of Brenner many-body potential is used to simulate the interaction of carbon–carbon (C) atoms in graphene, and Lennard–Jones two-body potential is used to simulate interaction of Xe–Xe and Xe–C atoms. In the simulated systems, adsorption coverage, radial distribution function, heat of adsorption, binding energy and specific heat capacity at constant volume are calculated for several temperatures between 90 K and 130 K, and various pressures. It was found that both of the defected and perfect graphene could be introduced as very good candidates for adsorption of Xe gas.     

Diffusion-controlled synthesis of gold nanoparticles: nano-liposomes as mass transfer barrier

Lipid vesicles and other types of amphiphilic materials are of great interest in the size-controlled synthesis of metal nanoparticles. In this study, we prepared nano-sized liposomes encapsulating tetrachloroauric acid for the facile synthesis of gold nanoparticles with controlled size over a range of 2–5 nm at room temperature. The semi-permeable character of the lipid membrane to the varying concentrations of reducing agent—sodium borohydride-regulated the particle formation kinetics. Diffusion of the reducing agent through the liposomal membrane in a controlled manner resulted in ultrasmall nanoparticles of a narrow size distribution with less aggregation as compared to the solution-based preparation method.     

Nuclear-Electron Overhauser Effect in MC800 Liquid Asphalt Solutions

Experimental results on the extrapolated ultimate enhancement factors of o-, m-, and p-xylene protons at 1.53 mT are obtained for MC800 asphalt solutions. The ultimate enhancement factors are found such as ?26.9, ?25.7, and ?11.7 for o-, m-, and p-xylene, respectively. These results show that the solvent proton Overhauser effect cannot reach the extrapolated enhancement of ?330 in the extreme narrowing case because of occurrence of small scalar interactions in addition to the dipole–dipole interactions between solvent protons and asphalt electrons. The ortho, meta, and para positions of the –CH₃ group change the nature of the interactions. The nuclear magnetic resonance (NMR) signal enhancements exhibit a sensitive behavior depending on the chemical environment differing from isomer to isomer. The solvation or association of asphalt in xylene isomers at room temperature is revealed. Quantum chemical calculations for the xylene isomers with the electronic and optical properties; absorption wavelengths, excitation energy, atomic charges, dipole moment and frontier molecular orbital energies, molecular electrostatic potential; are carried out using the density functional theory (DFT) method (B3LYP) with the 6-311G(d,p) basis set by the standard Gaussian 09 software package program. The relative importance of scalar and translational dipolar interaction parameters determined in dynamic nuclear polarization experiments is explained by the electronic structure of HOMO–LUMO of the xylene isomers.     

Josephson junction through a thin ferromagnetic layer: negative coupling

We investigate Josephson coupling through a ferromagnetic thin film using superconductor-insulator-ferromagnet-superconductor planar junctions. Damped oscillations of the critical current are observed as a function of the ferromagnetic layer thickness. We show that they result from the exchange energy gained or lost by a quasiparticle Andreev-reflected at the ferromagnet-superconductor interface. The critical current cancels out at the transition from positive ("0") to negative ("pi") coupling, in agreement with theoretical calculations.     

零阶贝塞尔函数组成的两个正交系

给出了在常见的函数内积下任意两个零阶贝塞尔函数的内积公式，进而证明了由第一类和第二类零阶贝塞尔函数的线性函数族的正交性以及长度的表达式．     

Tabu search for graph partitioning

In this paper, we develop a tabu search procedure for solving the uniform graph partitioning problem. Tabu search, an abstract heuristic search method, has been shown to have promise in solving several NP-hard problems, such as job shop and flow shop scheduling, vehicle routing, quadratic assignment, and maximum satisfiability. We compare tabu search to other heuristic procedures for graph partitioning, and demonstrate that tabu search is superior to other solution approaches for the uniform graph partitioning problem both with respect to solution quality and computational requirements.