同位素分子势能函数的核运动及同位素效应

一般的分子势能函数均未考虑核运动效应,仅是Born-Oppenheimer近似下电子的本征能量函数,因此,具有相同电子数和不同质量数的同位素分子势能函数不可区分.基于核运动效应,用核的振动、转动和平动能修正Born-Oppenheimer近似下的电子能量,可求得同位素分子的离解能和力常数,并以此确定三体项的参数.利用同位素效应,可推导同位素两体项势能函数的各参数,由此可获得同位素分子的多体项展式解析势能函数.以HTO((X)1A1)为例,用核运动效应和同位素效应获得了其多体项展式解析势能函数,其等值势能图正确反映了((X)1A1)的平衡构型和离解能、H和T的同位素效应,以及H OT-HTO和T OH-HTO的反应特征.     

~(6,7)LiD的分子势能函数、力常数和光谱常数

为了提供6,7 LiD与H2O之间潮解机制研究所需的解析势能函数,采用B3LYP/6-311G(2df,pd)方法对6 LiD、7 LiD分子进行了几何结构优化,并在相同理论水平上进行单点能扫描计算,通过用核运动效应修正Born-Oppenheimer(B-O)近似下的电子能量。利用Murrell-Sorbie势能函数,得到了体现同位素原子质量差异的同位素双原子分子势能函数,并计算得到了力常数和光谱数据,其值与实验数据基本一致。     

PuGa分子结构与势能函数

为对δ相Ga稳定Pu合金中的自辐射效应进行分子动力学模拟,本文根据原子分子反应静力学原理,在Pu原子的RECP近似和Ga原子的6-311G*全电子基组条件下,采用B3LYP杂化泛函对PuGa分子的电子状态和势能进行了从头算。计算结果表明,当PuGa分子多重度为10、Pu和Ga原子均处于激发态时,PuGa分子最稳定。最后采用Murrell-Sorbie两体作用势对势能数据进行了拟合。     

数值拟合方法评价燃料芯块制造参数对燃料棒性能的影响

从理论计算模型出发,分析出与燃料棒性能相关的芯块制造参数,并采用自主研发的FUPAC燃料棒性能分析软件,逐一针对这些参数进行敏感性分析,筛选影响燃料棒性能的关键参数。基于大量敏感性分析计算数据,采用数值拟合的方法获得了关键参数与燃料棒性能间的变化关系函数,实现了对芯块制造参数所致燃料棒性能影响的快速、准确评价。对数值拟合方法与专业软件分析的结果进行对比验证,结果表明:数值拟合方法可以高效地分析燃料芯块制造参数对燃料棒性能的影响。      

环形阴极宏观场增强因子计算研究

环形阴极是一种结构场增强型阴极,能有效提高电子发射性能,广泛应用于脉冲硬X射线负载、强流电子束装置及高功率微波系统中,对其宏观场增强效应计算研究具有重要意义。本文采用电荷等效法和镜像法相结合的方法,建立阴阳极间隙空间电场的理论计算模型,获得阴极表面电场分布及其宏观场增强因子,并拟合给出宏观场增强因子的经验估算公式。计算结果表明,当阴阳极间隙与阴极环宽之比(d/w)5,环形阴极宏观场增强因子与d/w呈良好的线性关系,理论计算结果与Ansoft软件模拟结果基本一致。     

环形阴极宏观场增强因子计算研究

环形阴极是一种结构场增强型阴极，能有效提高电子发射性能，广泛应用于脉冲硬X射线负载、强流电子束装置及高功率微波系统中，对其宏观场增强效应计算研究具有重要意义。本文采用电荷等效法和镜像法相结合的方法，建立阴阳极间隙空间电场的理论计算模型，获得阴极表面电场分布及其宏观场增强因子，并拟合给出宏观场增强因子的经验估算公式。计算结果表明，当阴阳极间隙与阴极环宽之比（d/w）<5，环形阴极宏观场增强因子与d/w呈良好的线性关系，理论计算结果与Ansoft软件模拟结果基本一致。     

蒸汽湿度电容传感器内部电场与流场耦合特性数值研究

基于电介质极化和蒸汽流动的基本理论,利用FLUENT软件的二次开发功能,对蒸汽湿度电容传感器内部蒸汽流场和电场进行了理论分析和耦合特性的数值模拟。湍流模型采用标准k-ε模型,近壁区采用壁面函数法,电场和流场方程均使用SIMPLE算法。研究结果表明：当蒸汽为单相饱和蒸汽时,电容传感器内部电势由正极板向负极板逐渐减小,且变化较均匀,电荷主要分布在极板附近,内部区域无极化电荷;电场对流场的影响主要体现在极板附近蒸汽的径向流速上,最外层极板附近电场对流场的影响最大;流场对电场的影响主要体现在电极板的边缘效应上,有流场时极板附近的电场强度较无流场时低;数值模拟结果与实验结果的相符程度较好。     

铀的双原子分子化合物的势能函数和热力学性质

应用原子分子反应静力学基本原理和相对论有效原子实的量子力学ab initio计算方法。系统地研究了铀的双原子分子化合物UX（X=0、H、C、N)的平衡结构和离解能,确定了其正确的电子状态和合理的离解极限,拟合出双原子分子的Murrell-Sorbie势能曲线,在此基础上导出光谱数据和力常数,并采用量子力学方法计算了其热力学函数值。     

ThO分子基态X~1∑~ 和激发态H~3△的量子力学计算

用全相对论量子力学理论计算得到Th的27个能级和电子状态,用原子分子反应静力学原理推导出ThO的一系列的可能电子状态并证明了基态X~1Σ~ 和激发态H~3Δ的离解极限,在考虑相对论有效原子实势(RECP)近似下,用G94W程序的CISD方法计算得到了ThO分子基态X~1Σ~ 和激发态H~3Δ的Murrell-Sorbie解析势能函数及其对应的平衡几何与光谱参数,结果与实验数据符合得比较好。热力学函数的计算结果也与实验符合得较好。这表明RECP近似用于锕系元素化合物的量子力学计算是一种可行方法。     

基于信赖域策略寻优的后退虚源法面源氡扩散模型

在使用面源高斯扩散模型模拟铀尾矿库核素氡扩散浓度时,面源积分模型计算复杂,后退虚源模型模拟结果不准确且不具备保守性。针对上述问题,提出了基于信赖域算法的函数与参数寻优方法。通过构建近似后退虚源模型的非线性函数集,将面源积分模型与函数库中每个函数模拟值之间的误差作为目标函数,在信赖域策略下调用函数库并迭代寻优,输出函数库中最优函数与其最优参数值。通过浓度分布对比与拟合测验得出：优化函数在近源处的模拟值略大于面源积分模型,表明优化函数具备一定的保守性;模拟值与面源积分模型的拟合决定系数在近源处高于0.91,大部分区域高于0.98,说明其模拟结果可靠;同时,优化函数保留了后退虚源模型计算简便的特点。此外,根据误差的影响因素分析,优化函数对于面源面积和大气稳定度不变时,能适应其他参数的变化,大大简化了实际氡浓度评估时的计算过程。     

HPuO分子激发态的外场效应

采用密度泛函(DFT)方法B3LYP/Gen,在Pu为相对论有效原子实势(RECP)基组水平上,优化计算得到了分子轴方向不同电偶极场（－0.005～0.005a.u.）作用下的HPuO的基态几何结构、偶极矩和分子总能量。在优化构型下,用同样的基组,采用含时密度泛函(TDDFT)方法(TD-B3LYP),研究了同样外电场条件下对HPuO的激发能的影响。计算结果表明,在外场作用下,对HPuO的前5个激发态电子跃迁光谱属于红外 远红外光谱,波长为1046.0～3038.7nm,这是钚原子的奇异特征。激发能与外电场的关系近似满足Grozema等提出的关系。     

Optical model methods of predicting nuclide production cross sections from heavy ion fragmentation

Quantum mechanical optical potential methods for calculating inclusive isotope and element production cross sections from the fragmenting of heavy nuclei by intermediate- and high-energy protons and heavy ions are presented based upon a modified abrasion-ablation-FSI (frictional spectator interaction) collision model. The abrasion stage is treated as a quantum mechanical knockout process that leaves the residual prefragment in an excited state. Prefragment excitation energies are estimated using a combined liquid drop and FSI method. In ablation the prefragment deexcites by particle and photon emission to produce the final fragment. Contributions from electromagnetic dissociation to single nucleon removal cross sections are incorporated using a Weiszacker-Williams theory that includes electric dipole and electric quadrupole interactions. Estimates of elemental and isotopic production cross sections are in good agreement with published cross section measurements for a variety of projectile-target-beam energy combinations.     

超临界流体物性畸变特性的多尺度研究

为填补超临界流体物性畸变特性的理论空白,本文分别从微观尺度的分子动力学模拟、介观尺度的平均场理论和标度理论及宏观尺度的物性测量实验等方面展开研究。应用分子动力学模拟方法得到了跨越拟临界点时二氧化碳体系的微观结构特性,通过分析双体分布函数等结构参数的变化规律得到了物性畸变的分子动力学机理。基于朗道二级相变理论和标度理论,提出了一种考虑外场的气液相变模型,定量预测了超临界流体在拟临界区附近和趋于临界点时密度、定压比热等热力学量的畸变规律。在宏观尺度方面,本文开展了超临界二氧化碳密度、定压比热、黏度的高精度测量实验,指出了现有物性计算模型的潜在缺陷。研究结果表明,对于不同的超临界流体,临界点和拟临界区附近的物性畸变特性存在普适规律。在相图上,超临界流体区可进一步划分为4个区域：临界点邻域、类气区、类液区和拟临界区。不同区域内,超临界流体特性由不同尺度下的影响机制所主导。     

Oscillator strengths for Be I

The electric dipole oscillator strengths for lines between some singlet and triplet levels have been calculated using the weakest bound electron potential model theory and the quantum defect orbital theory for Be I. In the calculations both multiplet and fine structure transitions are studied. We employed both the numerical Coulomb approximation method and numerical non-relativistic Hartree-Fock wavefunctions for expectation values of radii. The necessary energy values have been taken from experimental energy data in the literature. The calculated oscillator strengths have been compared with available theoretical results. A good agreement with the results in the literature has been obtained.     

Measurement of Dipole-Moment in Atomic Transitions under Strong External Magnetic Field

Obtaining an accurate value of the electric dipole moment μ is essential in the fields of laser application technologies. A direct way of measuring the electric dipole moment μ is to observe the Rabi-oscillation which manifests itself in the coherent photo-excitation behavior of atoms. In the case of the elements which have large angular momenta, identifying the Rabi-oscillation in their excitation behavior becomes rather difficult. We proposed an accurate and straightforward method of determining the electric-dipole moment μ between multifold degenerate levels. The point is to remove the degeneracy by applying an external magnetic field with the aid of the Zeeman effect and, then, to realize a degeneration free coherent excitation. As a result, we can observe the Rabi-oscillations explicitly in the excitation vs. laser-fluence curves. The present method provides a reliable basis of experimental determination of μ. As an example, we applied the present method to a transition to 0–17,362 cm^?1 level in uranium and obtained the value μ=0.86±0.06 (Debye).     

Transition probabilities and radiative lifetimes of levels in F I

The electric dipole transition probabilities and the lifetimes of excited levels have been calculated using the weakest bound electron potential model theory (WBEPMT) and the quantum defect orbital theory (QDOT) in atomic fluorine. In the calculations, many of transition arrays included both multiplet and fine-structure transitions are considered. We employed Numerical Coulomb Approximation (NCA) wave functions and numerical non-relativistic Hartree-Fock (NRHF) wave functions for expectation values of radii in determination of parameters. The necessary energy values have been taken from experimental energy data in the literature. The calculated transition probabilities and lifetimes have been compared with available theoretical and experimental results. A good agreement with results in literature has been obtained. Moreover, some transition probability and the lifetime values not existing in the literature for some highly excited levels have been obtained using these methods.     

Electric quadrupole transition probabilities and line strengths of Ti

Electric quadrupole transition probabilities and line strengths have been calculated using the weakest bound electron potential model for sodium-like titanium, considering many transition arrays. We employed numerical Coulomb approximation and non-relativistic Hartree–Fock wavefunctions for the expectation values of radii in determination of parameters of the model. The necessary energy values have been taken from experimental data in the literature. The calculated electric quadrupole line strengths have been compared with available data in the literature and good agreement has been obtained. Moreover, some electric quadrupole transition probability and line strength values not existing in the literature for some highly excited levels have been obtained using this method.     

基于格子Boltzmann方法的反应堆核-热-流耦合模拟

反应堆堆芯内部存在多种不同物理场之间的相互作用和反馈,对其准确模拟需要考虑这些物理过程之间的耦合。为了降低堆芯核 热 流耦合模拟的实现难度,消除不同物理场之间的外部插值过程,本文构建了核 热 流耦合模拟的格子Boltzmann方法（LBM）,将中子输运（包括SN方程、SP3方程以及扩散方程）、考虑燃料流动效应的缓发中子先驱核守恒方程以及流动传热方程统一到相似的LBM格式下,采用统一的LBM碰撞 迁移过程进行求解,有效降低了堆芯多物理耦合模拟的实现难度。计算结果表明：本文建立的核 热 流耦合LBM模型对不同雷诺数下的流动效应均能准确模拟,同时温度反馈在高温熔盐堆低速流动条件下有较为明显的影响,不能忽略;提高堆芯熔盐流速能够有效地展平功率及温度分布。     

Asymmetry of Neoclassical Transport by Dipole Electric Field

Effects of dipole electric fields on neoclassical transport are studied. Large asymmetry in transport is created. The dipole fields, which are in a negative R-direction, reduce the ion drift, increase electron drift, and change the steps of excursion due to collisions. It is found that different levels of dipole field intensities have different types of transport, For the lowest level of the dipole field, the transport returns to the neoclassical one. For the highest level of the dipole field, the transport is turned to be the turbulence transport similar to the pseudo-classical transport. Experimental data may be corresponded to a large level of the dipole field intensity.     

地面放射性异常引起电离层扰动的计算研究

地面的放射性主要来源于空间辐射、地壳放射性元素衰变和人工核活动等,地面放射性可引起地表电场的变化,地表电场变化的区域和强度达到一定的条件后可引起电离层的扰动。基于LAIC电场机制假设,本文从地面放射性引起空气电离开始推导地表大气电导率变化、地面垂直电场至电离层底部传导过程,根据临界电场理论计算地面大气垂直电场、大气附加电流密度以及电离层准静态电场的电势分布,最后通过格林函数法求解得到电离层中水平电场的分布。建立了基于地面放射性活度的地表大气电导率公式,改进了地表异常电场传播到电离层的计算过程,给出了电离层电场扰动的计算公式。利用氡和地面电场仪的实例观测数据对地面放射性异常引起的电离层扰动的计算过程进行了验证,理论计算得到的地面电场和电离层扰动的结果与实际测量结果基本一致。