EQ 1 rot nonconforming finite element method for nonlinear dual phase lagging heat conduction equations

EQ rot 1 nonconforming finite element approximation to a class of nonlinear dual phase lagging heat conduction equations is discussed for semi-discrete and fully-discrete schemes. By use of a special property, that is, the consistency error of this element is of order O(h2 ) one order higher than its interpolation error O(h), the superclose results of order O(h2 ) in broken H1 -norm are obtained. At the same time, the global superconvergence in broken H1 -norm is deduced by interpolation postprocessing technique. Moreover, the extrapolation result with order O(h4 ) is derived by constructing a new interpolation postprocessing operator and extrapolation scheme based on the known asymptotic expansion formulas of EQ rot 1 element. Finally, optimal error estimate is gained for a proposed fully-discrete scheme by different approaches from the previous literature.     

Inverse Problems for Multidimensional Heat Equations by Measurements at a Single Point on the Boundary

In this article we recover a coefficient in a multidimensional inverse problem for a heat equation. We show that a sequence of measurements taken at the same point on the boundary but at different times is enough to determine the coefficient uniquely. We provide an identifiability algorithm for both Dirichlet and Neumann lateral boundary conditions and we examine the smoothness of the recovered coefficient.     

Hetero-phase fluctuations in the pre-melting region in ionic crystals

The theory of the pre-melting phenomena in ionic crystals on the basis of the concept of the hetero phase fluctuation has been applied to KCl and AgCl crystal. The large scale molecular dynamics simulations (MD) in KCl and AgCl crystals are also performed to examine the ionic configuration in premelting region in the vicinity of their melting points. The size of the liquid like clusters are estimated by the theory and MD. The structural features of liquid like clusters are discussed by MD results using the Lindemann instability condition. The ionic conductivities in the pre-melting region are also discussed on the same theoretical basis.     

On the heat of formation of nitromethane

Two experimental values (?19.3 ± 0.3 and ?17.8 ± 0.1 kcal/mol) for the gas phase heat of formation (δ_fH) (298k) of nitromethane have been reported. Although these values differ by only 1.5 kcal/mol, substantially greater differences in theoretical and experimental results occur when these differing values are used to calculate thermodynamic properties. This is especially evident when these two values for the δ_fH of nitromethane are used to calculate thermodynamic properties of polynitro compounds. For example, when density functional theory (DFT) is coupled with the use of isodesmic reactions, the Δ_fH of octanitrocubane is calculated to be 160.6 or 172.6 kcal/mol, depending on which value is used. It should also be appreciated that several computational theories depend upon having access to reliable experimental data for testing and development. We have examined this discrepancy using several computational models and several levels of theory. Our results coupled with a comprehensive review of the literature support the lower (?19.3 ± 0.3 kcal/mol) experimental value. This is problematic because the higher value (?17.8 ± 0.1 kcal/mol) has been used in the development and/or testing of several semiempirical quantum mechanical models as well as ab initio Gaussian theory (G2 and G3). Copyright © 2008 John Wiley & Sons, Ltd.     

超临界水临界区域判定方法研究

对超临界水在临界区域进行合理的判定和区域划分,对于深入理解超临界水在临界过渡区域的流动和换热相关特征具有重要的作用。本文分析了超临界水从拟液态区向拟汽态区过渡的过程中,其导热系数、动力粘度、定压比热和膨胀系数等相关参数的变化规律特征,并归纳了已有超临界水在临界区域的划分判定模型。分析结果表明,在临界过渡区域,超临界水的流动特征参数和换热特征参数均会发生一系列连续剧烈的变化;只有同时考虑超临界水的膨胀特性和最大比热特性,才能更加合理地对临界区域进行划分。在此分析基础上,本工作完善了超临界水的三区分析判定模型,得到了新的超临界水在临界区域的判定划分数据,并由此拟合得到了新的超临界水分区边界计算关系式。新的计算关系式的误差范围在±0. 3℃之内,满足计算分析的要求。     

气体摩尔热容的拓展性教学

物质的摩尔热容是热量传递、熵增、焓变等计算中的重要参数之一。为让学生全面掌握摩尔热容的概念及其计算方法,以气体为例,基于文献调研,对理想气体、范德瓦尔斯气体、昂尼斯气体、雷德利克-邝气体的摩尔热容进行了系统化地归纳分析。利用热力学第一定律及热力学相关公式导出了改进型雷德利克-邝气体的摩尔热容。并对气体摩尔热容与物态方程的内在联系、摩尔定压热容与摩尔定体热容的差别进行了讨论与分析。这些研究结果对气体摩尔热容的拓展性教学及学生的创新性自学具有较好的参考价值。     

Lithium ion conductive glass–ceramics with Li3Fe2(PO4)3 and YAG laser-induced local crystallization in lithium iron phosphate glasses

The glasses with the composition of 37.5Li₂O–(25 − x)Fe₂O₃–xNb₂O₅–37.5P₂O₅ (mol%) (x = 5,10,15) are prepared, and it is found that the addition of Nb₂O₅ is effective for the glass formation in the lithium iron phosphate system. The glass–ceramics consisting of Nasicon-type Li₃Fe₂(PO₄)₃ crystals with an orthorhombic structure are developed through conventional crystallization in an electric furnace, showing electrical conductivities of 3 × 10^− 6 Scm^− 1 at room temperature and the activation energies of 0.48 eV (x = 5) and 0.51 eV (x = 10) for Li⁺ ion conduction in the temperature range of 30–200 °C. A continuous wave Nd:YAG laser (wavelength: 1064 nm) with powers of 0.14–0.30 W and a scanning speed of 10 μm/s is irradiated onto the surface of the glasses, and the formation of Li₃Fe₂(PO₄)₃ crystals is confirmed from XRD analyses and micro-Raman scattering spectra. The crystallization of the precursor glasses is considered as new route for the fabrication of Li₃Fe₂(PO₄)₃ crystals being candidates for use as electrolyte materials in lithium ion secondary batteries.     

The Decay of Massive Scalar Field in Non-Static Gödel Type Universe with Viscous Fluid and Heat Flow

In this study, we have investigated the dynamics of non-static Gödel type rotating universe with massive scalar field, viscous fluid and heat flow in the presence of cosmological constant. For various cosmic matter forms, the behavior of the cosmological constant (Λ), shear (η) and bulk (ξ) viscosity coefficients and other kinematic quantities have studied in the early universe. We have showed the decay of massive scalar field in the non-static rotating Gödel type universe and we have obtained constant scalar field with and without source density. Also, we have investigated the effects of massive scalar field on the matter density and pressure. From solutions of the field equations, we have a cosmological model with non-zero expansion, shear, heat flux and rotation. Also some physical and geometrical aspects of the model discussed.     

Low-temperature specific heat of Ni–Mn–Ga ferromagnetic shape memory alloys

Results of the low-temperature specific heat measurements (2–80 K) for one austenitic and three martensitic Ni–Mn–Ga ferromagnetic alloys are presented. The alloy compositions are chosen to comprise a wide span of valence electron concentrations e/a=7.3–7.78. Debye temperature (261–345 K) is found to be an increasing function of e/a while the experimental values of the Sommerfeld coefficient (2.9–3.4 mJ/mol K²) appear to be increasing in the martensitic region only. Observation of those trends rekindles the discussion about the role of vibrational and electronic contributions to the lattice instability and transformation mechanism of studied alloys.     

The effect of magnetic field heat treatment on magnetostriction of Terfenol-D 2-2 composites

Based on the analysis of the magnetostriction for Terfenol-D composites, Terfenol-D 2-2 magnetostrictive composites have been prepared with laminations perpendicular to [1 1 2] axes. Then one of the samples was annealed in the vacuum at 423 K for 15 min at the magnetic field of 240 kA/m, which is along the direction of laminations and vertical to the [1 1 2] axes of the specimen. The static magnetostriction λ and dynamic magnetostrictive coefficient d₃₃ of samples were measured under the compressive stress of 0, 2, 4, 6 and 8 MPa. Effects of the compressive stress and the magnetic field heat treatment on the magnetostriction λ have been investigated. It is found that the magnetostriction of 2-2 composites can be improved under the compressive stress when the magnetic field is larger than 20 kA/m. The magnetostriction of 2-2 composites with the magnetic field heat treatment increases under compressive stress, and it can reach 1390×10⁻⁶ at the magnetic field of 200 kA/m and under the compressive stress of 4 MPa, much larger than the value of 860×10⁻⁶ without the magnetic field heat treatment. The highest magnetostriction of the 2-2 composite with the magnetic field heat treatment can reach 1530×10⁻⁶. The dynamic magnetostrictive coefficient d₃₃ of 2-2 composites with the magnetic field heat treatment have been improved, compared with that without magnetic field heat treatment. The maximum value of d₃₃ of the sample with magnetic field heat treatment is 71% larger than that without magnetic field heat treatment.