Molecular dynamics of MgSiO3 perovskite melting

The melting curve of MgSiO分子动力学 MgSiO3钙钛矿 熔化温度 高压melting temperature, molecular dynamics, high pressureProject supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).2005-01-125/8/2005 12:00:00 AMThe melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments.     

活性靶技术熔合截面测量极限研究

天体环境中丰中子核素熔合反应率对研究中子星表面超级暴现象的点火机制有重要意义。由于次级束流强过低,无法使用传统固体靶实验技术测量垒下熔合反应截面。活性靶技术的发展为垒下丰中子核素熔合反应截面的测量提供了可行的途径。基于Geant4模拟详细地分析了多重采样电离室（MUSIC）与时间投影室（TPC）两种活性靶探测器中熔合反应与弹性散射的运动学性质,给出了4种熔合反应鉴别判据,并且计算了由这些判据误判引起的熔合截面系统误差。在E_cm=13.6 MeV时,MUSIC与TPC的弹性散射误判截面分别为0.5 mb和2.9×10-3 mb,都远小于此时熔合截面（877 mb）。在垒下,MSUIC的熔合截面系统误差已经超出实验测量要求,而TPC能够进行实验测量的能量可以降低至E_cm=4.7 MeV。Reaction rates of fusion reactions among neutron-rich nuclei in the astrophysical environment are of great significance to understand the ignition of superbursts on neutron stars. Since beam intensity is rather low for radioactive ion beams, it is extremely difficult to operate a direct measurement for cross sections of such fusion reactions below the Coulomb barrier using thick target technique. In this case, a novel technique, active target technique, has been developed recently. To study the energy limit for measurement below Coulomb barrier, the kinematics of elastic scattering and fusion reaction in MUSIC and TPC are discussed with Geant4 simulation. Four identification methods are used and uncertainties of cross sections resulted from misjudgments are calculated. With E_cm=13.6 MeV, the uncertainties of cross sections for MUSIC and TPC are 0.5 mb and 2.9×10-3 mb, respectively. The uncertainties for MUSIC become far beyond measurement when below coulomb barrier, while TPC remains to be a suitable detector for measuring fusion cross sections until E_cm=4.7 MeV.     

压差式矢量水听器方位估计中的干扰抵消

矢量水听器由于能获取声场中标量（声压）和矢量（振速）信息，因此单个的矢量水听器就可实现目标方位估计。单个矢量水听器是利用信号的声压和质点振速之间相关性进行信号方位估计，但是当存在干扰，并且干扰和信号之间相关时，如果对运用能量流进行方位估计的方法不加改进，则会出现很大的误差，甚至出现错误的估计。本文提出一种存在已知噪声干扰情况下的干扰抵消方法，并针对该方法进行了仿真试验，最后运用湖试数据进行了验证。结果表明，该方法能有效地减弱相千千柑对信号的影响，实现对信号的方位估计。     

He-HCl体系各向异性势及分波散射截面的理论研究

首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据，获得了He原子与HCl分子相互作用的各向异性势；然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面，并总结了分波散射截面的变化规律.结果表明，拟合势不但表达形式简洁，而且较好地描述了He-HCl系统相互作用的各向异性特征；利用碰撞体系分子间势的量子化学从头计算结果，可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值. 关键词： 各向异性势 势能参数 密耦近似 分波散射截面     

五种典型硝基苯胺类炸药的静电势与撞击感度的关系研究

利用HONDO程序包,采用从头算法对硝基苯胺类炸药的分子结构和电偶极矩等性质以及 C-NO2键中点静电势等进行计算,讨论了硝基苯胺类炸药C-NO2键中点静电势最大值Vmidmax与其实验撞击感度之间的关系.研究表明:对于硝基苯胺类炸药,不宜单独用C-NO2键中点静电势最大值Vmidmax来表征撞击感度的变化,但可以用静电势最大值Vmidmax与电偶极矩的积来确定其撞击感度的变化趋势,讨论了硝基和胺基的相对位置以及硝基和胺基的数目对这类炸药感度的影响.     

Cu的类F、类Ne和类Na离子的相对论多组态计算和相关效应的讨论

本文应用加Briet与QED修正的相对论多组态方法对Cu的类F、类Ne和类Na离子的精细结构能级和跃迁参数进行了计算,获得的数据和文献值符合很好。对相对论多组态方法中的相关效应做了分析与讨论,以高剥离度Cu离子为例,总结出判断非动力学相关与动力学相关效应大小的一些规则。     

高能重离子碰撞中的末态分布与夸克物质信号

本文结合液体动力学模型与状态方程,分析讨论了高能重离子碰撞过程中是否发生相变以及相变的级次对末态分布的影响.由于集体效应随入射能量和核质量的增加而加强,预计对于RHIC(每对核子能量S=100+100GeV)上进行的¹⁹⁷Au-¹⁹⁷Au碰撞,快度分布有可能作为夸克物质形成的信号.     

A comparison of different entransy flow definitions and entropy generation in thermal radiation optimization

In thermal radiation, taking heat flow as an extensive quantity and defining the potential as temperature T or the black body emissive power U will lead to two different definitions of radiation entransy flow and the corresponding principles for thermal radiation optimization. The two definitions of radiation entransy flow and the corresponding optimization prin ciples are compared in this paper. When the total heat flow is given, the optimization objectives of the extremum entransy dissipation principles （EEDPs） developed based on potentials T and U correspond to the minimum equivalent temperature difference and the minimum equivalent blackbody emissive power difference respectively. The physical meaning of the definition based on potential U is clearer than that based on potential T, but the latter one can be used for the coupled heat transfer optimization problem while the former one cannot. The extremum entropy generation principle （EEGP） for thermal radiation is also derived, which includes the minimum entropy generation principle for thermal radiation. When the radiation heat flow is prescribed, the EEGP reveals that the minimum entropy generation leads to the minimum equivalent thermodynamic potential difference, which is not the expected objective in heat transfer. Therefore, the minimum entropy generation is not always appropriate for thermal radiation optimization. Finally, three thermal radiation optimization examples are discussed, and the results show that the difference in optimization objective between the EEDPs and the EEGP leads to the difference between the optimization results. The EEDP based on potential T is more useful in practical application since its optimization objective is usually consistent with the expected one.     

X-ray spectra of high temperature tungsten plasma calculated with collisional radiative model

Tungsten is regarded as an important candidate of plasma facing material in international thermonuclear experimental reactor （ITER）, so the determination and modeling of spectra of tungsten plasma, especially the spectra at high temperature were intensely focused on recently. In this work, using the atomic structure code of Cowan, a collisional radiative model （CRM） based on the spin-orbit-split-arrays is developed. Based on this model, the charge state distribution of tungsten ions is determined and the soft X-ray spectra from high charged ions of tungsten at different temperatures are calculated. The results show that both the average ionization charge and line positions are well agreed with others calculations and measurements with discrepancies of less than 0.63% and 1.26%, respectively. The spectra at higher temperatures are also reported and the relationship between ion abundance and temperature is predicted in this work.     

First-principles study of Ar adsorptions on the （111） surfaces of Pd, Pt, Cu, and Rh

In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.