First principles investigations of Fe,Co, Ni in model honeycomb carbon networks

The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC₆. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μ_B for FeC₆ and 1 μ_B for CoC₆ while no magnetic solution could be identified for NiC₆. In the D_6h point group of the P6/mmm space group l_m decomposition of the d states results with increasing energy into doublet state E_1g with d(x²-y²) and d(xy); singlet state A_1g d(z²) and doublet state E_2g d(xz) and d(yz) lying on E_F and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC₆ compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications.     

Exponential decay of eigenfunctions in many-body type scattering with second-order perturbations

We show the exponential decay of eigenfunctions of second-order geometric many-body type Hamiltonians at non-threshold energies. Moreover, in the case of first-order and small second-order perturbations we show that there are no eigenfunctions with positive energy.     

U型管内液柱振动的演示实验研究

根据实验结果，分析了影响U型管中液柱振动的各种因素，给出了获得好的演示效果的改进措施．     

Transport properties of acetone aqueous solutions: molecular dynamics simulation and NMR studies

Two quantities η_rel and are applied to study the nonideal acetone–water association mixture. An all-atom acetone model and a TIP5P water model have been adopted for molecular dynamics simulation. We study the transport properties of the system comparing the 's of strong hydrogen bond and weak contact based on transport properties, MD simulations together with NMR experimental data and find good agreement of concentration dependence, which exhibits the cooperation effect.     

Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs ——Primary theoretical studies on HEDM formulation design

Five polymer bonded explosives (PBXs) with the base explosive ε-CL-20 (hexanitrohexaazaisowurtzi- tane), the most important high energy density compound (HEDC), and five polymer binders (Estane 5703, GAP, HTPB, PEG, and F2314) were constructed. Molecular dynamics (MD) method was employed to investigate their binding energies (Ebind), compatibility, safety, mechanical properties, and energetic properties. The information and rules were reported for choosing better binders and guiding formula- tion design of high energy density material (HEDM). According to the calculated binding energies, the ordering of compatibility and stability of the five PBXs was predicted as ε-CL-20/PEG > ε-CL-20/ Estane5703 ≈ε-CL-20/GAP > ε-CL-20/HTPB > ε-CL-20/F2314. By pair correlation function g(r) analyses, hydrogen bonds and vdw are found to be the main interactions between the two components. The elasticity and isotropy of PBXs based ε-CL-20 can be obviously improved more than pure ε-CL-20 crystal. It is not by changing the molecular structures of ε-CL-20 for each binder to affect the sensitivity. The safety and energetic properties of these PBXs are mainly influenced by the thermal capability (C°p) and density (ρ) of binders, respectively.     

Metric spaces with discrete topological fundamental group

With a certain natural topology, the fundamental group of a locally path connected metric space X becomes discrete if and only if X is semilocally simply connected. We include some related material and offer a counterexample to a similar result.     

Metallization of U3O8via catalytic electrochemical reduction with Li2O in LiCl molten salt

The concept of a novel electrochemical reduction process for the treatment of spent nuclear fuels in Li₂O-LiCl molten salt was proposed and fresh tests using U₃O₈ powder were carried out to elucidate the reaction mechanism and verify the feasibility of the process. Electrolysis of Li₂O and reduction of U₃O₈ powder took place simultaneously at the cathode part of the electrolysis cell via a catalytic EC mechanism and the conversion of U₃O₈ to U metal was more than 99%. This revised version was published online in June 2006 with corrections to the Cover Date.     

Nonlinear electron transport properties of InAlAs/InGaAs based Y-branch junctions for microwave rectification at room temperature

A detailed analysis of nonlinear effects-electron switching and rectification, in InAlAs/InGaAs based Y-branch junction (YBJ) devices is presented to investigate the potential of YBJ for high frequency applications at 300 K. Results based on semi-classical simulations yield good qualitative agreement with measurements and previously reported theoretical and experimental results. The nonlinear parabolic behaviour of our device is attributed to device geometry and space charge effects. RF analysis shows that the YBJ has tremendous intrinsic potential to function as a frequency doubler and microwave rectifier when operated in the parabolic regime. The present analysis serves as a tool to optimize the bias conditions for RF measurements and to estimate the effect of interconnects and parasitic elements on the RF performance of real devices.     

Semi-implicit complementary volume scheme for solving level set like equations in image processing and curve evolution

Summary. We introduce linear semi-implicit complementary volume numerical scheme for solving level set like nonlinear degenerate diffusion equations arising in image processing and curve evolution problems. We study discretization of image selective smoothing equation of mean curvature flow type given by Alvarez, Lions and Morel ([3]). Solution of the level set equation of Osher and Sethian ([26], \[30]) is also included in the study. We prove and estimates for the proposed scheme and give existence of its (generalized) solution in every discrete time-scale step. Efficiency of the scheme is given by its linearity and stability. Preconditioned iterative solvers are used for computing arising linear systems. We present computational results related to image processing and plane curve evolution. Received April 25, 2000 / Revised version received June 11, 2001 / Published online November 15, 2001     

On the convergence of Newton's method when estimating higher dimensional parameters

In this paper, we consider the estimation of a parameter of interest where the estimator is one of the possibly several solutions of a set of nonlinear empirical equations. Since Newton's method is often used in such a setting to obtain a solution, it is important to know whether the so obtained iteration converges to the locally unique consistent root to the aforementioned parameter of interest. Under some conditions, we show that this is eventually the case when starting the iteration from within a ball about the true parameter whose size does not depend on n. Any preliminary almost surely consistent estimate will eventually lie in such a ball and therefore provides a suitable starting point for large enough n. As examples, we will apply our results in the context of M-estimates, kernel density estimates, as well as minimum distance estimates.