基于不连续因子的沸水堆芯三维瞬态数值模拟

基于不连续因子校正的粗网格有限差分法是实现堆芯瞬态三维数值模拟的高效方法之一, 粗网节块的界面不连续因子与边界反照率的计算方法决定了实时数值模拟过程中的精度。在计算不连续因子的过程中, 省去了细网节块计算与粗网均匀化过程, 直接在粗网格划分情况下, 基于节块展开法和非线性迭代策略, 推导了粗网格界面不连续因子比率与边界反照率的计算公式, 并编制了相应的计算程序。沸水堆典型算例的三维瞬态模拟证实该方法可在空间域和时间域两方面, 使静态、瞬态精度均达到与先进节块法相等同的程度, 并且计算效率优于先进节块法, 为核电站全范围模拟机三维堆芯的实时仿真模型开发提供了一种切实可行的选择。     

基于Mie散射的卷云光学特性

基于中纬度卷云冰晶双峰、热带卷云冰晶三峰分布模型,利用Mie散射理论计算了1～13脚范围内中纬度及热带卷云的消光系数、散射系数、吸收系数。计算结果表明,由不同形状冰晶构成的热带卷云的相应光学参数比中纬度卷云的光学参数大些,但11支子弹玫瑰形状的相应参数要小一些;两种卷云在2．8～3．1μm,9．8～13μm范围内都存在两个基本相同的透射通带;在计算中纬度卷云的光学参数时,可以只考虑中空六棱柱与实心六棱柱中的一种,但计算热带卷云的光学参数时,实心六棱柱与空心六棱柱需要同时考虑。     

Møller’s Energy-Momentum Complex for a Spacetime Geometry on a Noncommutative Curved D3-Brane

Møller’s energy-momentum complex is employed in order to determine the energy and momentum distributions for a spacetime described by a “generalized Schwarzschild” geometry in (3+1)-dimensions on a noncommutative curved D3-brane in an effective, open bosonic string theory. The geometry considered is obtained by an effective theory of gravity coupled with a nonlinear electromagnetic field and depends only on the generalized (effective) mass and charge which incorporate corrections of first order in the noncommutativity parameter.     

On Axially Symmetric Domain Walls and Cosmic Strings in Bimetric Theory

It is shown that the axially symmetric thick domain walls and cosmic strings do not survive in the frame work of bimetric theory of gravitation proposed by Rosen (Gen. Relativ. Gravit. 4:435, 1973). Hence vacuum models are presented and studied.     

Ether drift experiments and electromagnetic momentum

Propagation of Aharonov-Bohm matter waves and light waves in moving media is characterized by the interaction electromagnetic momentum. Thus, recent models of light propagation in moving rarefied media justify and call for an optical experiment of the Mascart-Jamin type, capable of testing the modern interpretations of ether drift experiments.     

扩散理论对RLA模型中交换作用的研究

以扩散理论为基础,建立以“基本微观过程” 为核心的新模型,引入交换比的概念,对存在表面活化剂时薄膜生长的微观过程进行Kinetic Monte Carlo模拟.模拟发现,活化层原子和沉积原子都会发生跨层间的扩散,跨层扩散主要是单个原子的扩散,层间扩散的原子数目随着温度的升高或沉积厚度的增加而增多.RLA模型中的“交换作用”只是若干个“基本微观过程”的组合,大多数交换不是位置的“完全交换”,交换比也并非恒为1. 关键词： 扩散理论 薄膜生长 交换作用 RLA     

半球封闭圆柱体表面绕射声场研究

基于一致性几何绕射理论,对半球封闭圆柱体上半球表面的高频绕射声场进行了数值计算与分析。获得了单个点声源作用下,半球表面声场的声压分布图,其中包括一些干涉条纹,干涉条纹的区域及形状与点声源的位置和频率有关;在多个点声源作用下,发现在接近半球顶点的附近,多个声波经多途传播后在该区域的叠加声压由衰减转为增强的现象。     

Mechanism of heterogeneous mercury oxidation by HCl on V2O5(001) surface

The selective catalytic reduction (SCR) system for NO_X removal in coal-fired power plants has a promoting effect on the oxidation and removal of elemental mercury. In this study, basic mechanism of mercury oxidation by V₂O₅-based SCR catalyst is investigated via density functional theory method and the periodic slab models. Calculations are conducted to determine the adsorption energies and geometries of Hg⁰, HgCl, HgCl₂ and HCl on V₂O₅(001) surface, and to reveal the energy profile of oxidation reaction and the structures of relative transition states and intermediates. The results indicate that HCl can significantly promote Hg⁰ oxidation on V₂O₅(001) surface, by forming an intermediate HgCl-surface which is important for Hg⁰ oxidation. The Hg⁰ oxidation goes through Hg⁰ → HgCl → HgCl₂, and the two stages of the reaction follow Eley–Rideal mechanism and Langmuir-Hinshelwood mechanism, respectively. The formation of HgCl₂ is the rate-determining step due to its high energy barrier. Three detailed reaction pathways are obtained, and the related energy profiles and structures are analyzed in detail. The Hg⁰ oxidation reaction can take place through all three pathways even if differences exist in each other, while pathways I and II have relatively low energy barriers.     

不对称双席夫碱过渡金属配合物的电子光谱和非线性光学性质的 理论研究

本文采用密度泛函理论中的M05方法对比研究了一类双席夫碱及其衍生物与金属Co、Ni和Cu配位后配合物的结构,非线性光学性质以及激发态性质. 结果表明,Co配合物的三重态,Ni配合物的二重态以及Cu配合物的单重态为最佳稳定结构. 通过最佳稳定结构计算得到的配合物非线性光学性质表明,三种金属配合物中Cu配合物表现出较高的一阶和二阶超极化率. 通过对其激发态性质分析表明在配体苯环上引入甲氧基使电子跃迁种类减少,导致超极化率下降,非线性光学性质减弱.     

Ba和Sr原子在ZnO(0001)表面吸附的密度泛函理论研究

我们采用密度泛函理论下的平面波赝势方法研究Ba和Sr原子在ZnO(0001)表面的吸附结构和性质,仔细研究了三个吸附位（T4, H3 and Top）。发现Ba和Sr吸附在表面的H3和T4位时,他们之间的结合能相差很小,且这两种金属更易于吸附在表面的T4位,我们把计算的结果与贵金属在ZnO(0001)表面的吸附行为及前人的实验结果进行了比较,理论上发现Ag和Au易于吸附在ZnO(0001)表面的H3位,而实验上观察到即使在很小吸附比的条件下ZnO(0001)表面上也能形成Cu的团簇结构,这主要是由于Cu和ZnO(0001)表面衬底强的相互作用所致。