在Ar和Xe低温基体中Fe（CO）3与CO扩散控制反应研究

本文用２８０ｎｍ脉冲激光光解被Ａｒ和Ｘｅ基体隔离的Ｆｅ（ＣＯ）５以产生配位不饱和的Ｆｅ（ＣＯ）３。用傅里衰变换红外光谱仪实时监察光解停止后Ｆｅ（ＣＯ）３和ＣＤ的复合，并以Ｓｍｏｌｕｃｈｏｗｓｋｉ扩散控制反应动力学理论模型求得Ｆｅ（ＣＯ）３与ＣＯ的反应半径为４．０×１０＾－１０ｍ，ＣＯ在１０Ｋ的Ａｒ和Ｘｅ基体中的扩散系数分别为２．２×１０＾－２３ｍ＾２／ｓ和４．５×±∩＾－２３ｍ＾２／ｓ。     

Ge（001）表面（2×1）非对称自构的势能函数研究

利用锗原子晶体性质导出的势能函数，研究了Ｇｅ（００１）－（２×１）表面自构，得到非对称自构的Ｇｅ（００１）－（２×１）表面比对称自构表面稳定，求得表面原子的双聚化能，双聚体键长及其与表面的夹角分别为１．５７５ｅＶ，２．５４９Ａ和１．６°。     

CO（a）与CS2和CS传能反应中激发态碎片形成速率

本文利用流动余辉技术研究了亚稳态ＣＯ（ａ）与ＣＳ２和ＣＳ的传能反应，测定了反应产生的激发态碎片ＣＳ（Ａ）和ＣＳ（ａ）的形成速率常数。ＣＯ（ａ）与ＣＳ２传能反应中ＣＳ（Ａ）和ＣＳ（ａ）的形成速率常数分别为３．４６×１０＾－１１ｃｍ＾３·ｍｏｌｅｃ＾－１·ｓｅｃ＾－１和１．１４×１０＾－１０ｃｍ＾３·ｍｏｌｅｃ＾－１·ｓｅｃ＾－１。ＣＯ（ａ）与ＣＳ传能反应中ＣＳ（Ａ）和ＣＳ（ａ）的形成速率常数分别为１     

Sr（5p^1P1）的P轨道角动量的碰撞跃迁

用线偏振的脉冲激光泵浦的Ｓｒ（５ｐ＾１Ｐ１，Ｍ＝０）原子，在束气条件下，与Ａｒ原子碰撞而发生Ｐ轨道角动量的跃迁。在不同的氢气压力下，通过检测Ｓｒ原子荧光在水平和垂直方向上的偏振分量随时间的变化，确定了去偏振速率常数ｋｐ＝２．５±０．５×１０＾－９ｃｍ＾３ｍｏｌ＾－１ｓ＾－１。由此推导出角动量碰撞跃迁的截面为σＴ＝２ｎｍ＾２２，如此之大的跃迁截面归结为Ｓｒ（５ｐ＾１Ｐ１）和Ａｒ之间的长程相互作用。     

不对称五氮齿大环金属配合物的光克尔效应

用飞秒脉冲激光作光源,利用泵浦－－探测方法测量了９个不对称五氮齿大环金属配合 物的时间分辨光克尔效应的响应信号,据此得到了它们的三阶光学非线性极化率ｘ＾（３）１１１１＝１．１９－３．３８×１０＾－１３ｅｓｕ和分子二阶超极化率γ１１１１＝８．０×１０＾－３２－２．８３×１０＾－３１ｅｓｕ以及光克尔效应响应不大于１６５ｆｓ等信息,讨论了周边取代基,中心金属离子和共轭π电子数对配合物三阶光学非线性极化率     

三种丁二炔类衍生物的聚合性能

用半经验ＰＭ３法得到了ＨＤＡＢＳ－１，ＨＤＡＢＳ－２，ＨＤＡＢＳ－３３种丁二炔衍生物的堆积距和堆积角，其值分别为７．３８６Ａ（３８．８７°），６．６９４Ａ（３９．７７°），６．６３５Ａ（４０．１９°），实验证实了衍生物ＨＤＡＢＳ－２的聚合活性比衍生物ＨＤＡＢＳ－要高，这与由ＰＭ３法得到有堆积距和堆积角预测的结果要一致。     

卟啉LB膜的分子取向,形貌和膜厚度研究

研究了５，１０，１５，２０－四（对－山嵛酸乙酯－α－氧代苯基）卟啉分子在气液罪肌的成膜性，制备了该化合物的多层ＬＢ膜，研究了分子中不同的基团在ＬＢ膜中的取向，观测了ＬＢ膜的形貌和厚度，利用偏振ＵＶ－Ｖｉｓ和偏振ＦＴ－ＩＲ谱测定了分子内卟啉环和脂链取代基的取向，结果表明卟啉面法线和脂缝线与载片线间的夹角分别为３７°和２７°，利用ＴＥＭ观测了ＬＢ膜的形貌和厚度，结果表明ＬＢ膜表面均匀，单层厚度大约为２     

Al2O3加掺杂Cr^3＋,Cr^4＋离子EPF零场分裂的理论解释

在晶体场理论基础上，研究了刚玉Ａｌ２Ｏ３中分别掺杂Ｃｒ＾３＋和Ｃｒ＾４＋的ｄ－ｄ电子光谱和ＥＰＲ零场分裂Ｄ，理论计算同实验值符合好，研究表明，掺杂晶体Ａｌ２Ｏ３：Ｃｒ＾４＋中络离子（ＣｒＯ６）＾８－局城结构应在压缩的三角畸变（△θ≈３°）这是零场分裂Ｄ反常大（≈７ｃｍ＾－１）的重要原因。     

Cr^4＋：YAG,Cr^4＋：Mg2SiO4近红外荧光辐射温度特性研究

测量了Ｃｒ＾４＋，ＹＡＧ、Ｃｒ＾４＋，Ｍｇ２ＳｉＯ４晶体在室温和液氮温度下的荧光光谱，吸收光谱和激发态寿命，讨论了温度变化时，两种晶体中Ｃｒ＾４＋近红外辐射积分强度变化与激光发态寿命变化的关系，得出结论：在７７Ｋ￣３００Ｋ范围内，Ｃｒ＾４＋的＾３Ｔ２能级荧光辐射截面本身受温度影响不大，Ｃｒ＾４＋辐射荧光的变化，主要是由无辐射弛豫速率随温度变化而引起的。     

LaH2分子基态（C2V,A1）的势能函数

在ＱＣＩＳＤ水平上基于相对论紧致有效势（ＲＣＥＰ：Ｒｅｌａｔｉｖｉｓｔｉｃ Ｃｏｍｐａｃｔ Ｅｆｆｅｃｔｉｖｅ Ｐｏｔｅｎ－ｔｉａｌ）方法优化出ＬａＨ２分子的基态为Ｃ２ｖ（Ｘ＾２Ａ１）构型,其〈ＨＬａＨ－１２４４°、平衡核间距Ｒｅ＝２．１９４５Ａ和离子解能Ｄｅ＝５．５９９ｅＶ,并计算出谐振频率：ｖ１＝１２１６．５２１ｃｍ＾－１、ｖ２＝１０８７．４１７ｃｍ＾－１和ｖ３＝２１５６．９５７２ｃｍ＾－１。     

利用表面波测量液体的表面张力系数

本文利用表面张力在液面上产生毛细波的现象，设计了一种原理上的比较新颖，操作上简单，相对误差为０．２％，可与公认的毛细上升法相比的测量方法。     

Surface tension measurement of liquid metal with inelastic light-scattering spectroscopy of a thermally excited capillary wave

Thermally excited capillary waves propagate everywhere on a liquid surface. The relationship between the frequency and wavelength of the capillary wave reflects the surface tension of the liquid, and the lifetime of the capillary wave reflects the shear viscosity of the liquid. By observing a capillary wave with inelastic light-scattering spectroscopy, we can obtain the surface tension and the viscosity from the frequency modulation of the light and the spectral width of the scattered light. In this study, we observed capillary waves on liquid metal using high-resolution spectroscopy, and successfully measured their properties in a non-contact manner. In the experiment, values were obtained at a frequency of about 20 kHz. The values were equivalent to those at 0 Hz, since the properties of liquid metals are constant at least in the frequency region from 0 to several tens of kilohertz.     

各向异性表面张力对深胞晶界面形态稳定性的影响

应用匹配渐近展开法和多变量展开法研究各向异性表面张力对定向凝固中深胞晶界面形态稳定性的影响, 通过寻找定向凝固系统的模式解获得了深胞晶界面形态满足的量子化条件. 结果表明, 与各向同性的定向凝固系统中深胞晶界面形态稳定性比较, 考虑各向异性表面张力的定向凝固中深胞晶生长界面形态也有两种整体不稳定性机制: 整体波动不稳定性和低频不稳定性. 随着各向异性表面张力的增加, 中性模式产生强振荡的枝晶结构的整体波动不稳定性的不稳定区域减小, 中性模式产生弱振荡的胞晶结构的低频不稳定性的不稳定区域增加.     

激光衍射法测量表面张力和毛细波波速与温度的关系

利用激光衍射对液体表面张力和毛细波波速与温度的关系进行了研究.当激光斜入射到毛细波上,观察到稳定的、清晰的衍射图样,运用光栅衍射理论对该实验现象进行了分析,测量了不同温度下蒸馏水的表面张力和毛细波波速,用最小二乘法对实验数据进行拟合,给出了表面张力和毛细波波速与温度的解析关系,发现表面张力和毛细波波速随着温度的增加而减小,并和温度呈近似线性关系.根据其机理,建立了激光衍射法实时的和非接触的测量不同温度下液体表面张力和毛细波波速的方法.     

Experimental study of surface tension of ethane-methane solution in temperature range 213–283 K

The differential variation of the method of capillary rise was used to measure the capillary constant and to determine the surface tension of ethane-methane solution at “high” temperatures. Measurements were performed on the isotherms in the range of temperatures 213.15 ÷ 283.15 K at pressures up to 4 MPa. Decrease of ethane surface tension with the increase of pressure and concentration of methane in the solution is shown. The experimental data are compared with the results of surface tension calculation according to Rowlinson theory. Methane adsorption in the interface layer of solution is calculated.     

Further application of the statistical thermodynamics of curved surfaces to scaled particle theory

The thermodynamics of curved boundary layers is combined with scaled particle theory to determine the rigid-sphere equation of state. In particular, the boundary analog of the Gibbs-Tolman-Koenig-Buff equation is solved for a rigid-sphere fluid, using the approximation that the distance between the surface of a cavity and its surface of tension is a function of the density only (the first-order approximation). This, in conjunction with several exact conditions onG, the central function of scaled particle theory, leads to an approximate rigid-sphere fluid equation of state and a qualitatively correct rigid-sphere solid equation of state. The fluid isotherm compares favorably with previous results (2.9 % error in the fourth virial coefficient), but due to the inaccuracy of the solid isotherm, no phase transition is obtained. The theory described here is to be contrasted with previous approaches in that a less arbitrary functional form forG is assumed, and the surface of tension and cavity surface are not assumed to be coincident. The cycle equation of Reiss and Tully-Smith is rederived by a simpler route and shown to be correct to all orders of cavity curvature, rather than only first order as was originally thought. A new exact condition, obtained from the compressibility equation of state, is used as a boundary condition for the cycle equation to determine the location of the equimolecular surface. This molecular calculation compares favorably (discrepancy of <2 %) with a thermodynamic calculation based on the boundary analog of the Gibbs adsorption equation and indicates the accuracy and consistency of the first-order approximation.Research supported under NSF Grant #GP-12408.     

用毛细管测量纯水表面张力系数的误差讨论

通过用毛细管测量纯水表面张力系数实验，得到管内径d与接触角θ的相对误差之间的关系曲线，由此说明实验测得的表面张力系数α和理论公式相比呈现一定的偏差，并简单地讨论了实验的理想状态与实际情况的差别．     

VOF法模拟剪切流动下液滴的变形和断裂运动

本文对剪切作用下悬浮液滴在另一种不相融的液体中的变形和断裂过程进行了数值模拟.采用VOF(Volume ofFluid)法中的三维PLIC(Piecewise Linear Interface Calculation)算法实现界面的重构和输运,交错网格下投影法离散表面张力为源项的不可压缩Navier-Stokes方程....     

对液体表面张力系数实验方法的改进

本文提出用双毛细管代替单毛细管测定液体表面张力系数，这种方法不仅提高了测量精度，而且适宜于测定微量液体的表面张力系数。     

Simulation of surface tension in 2D and 3D with smoothed particle hydrodynamics method

The methods for simulating surface tension with smoothed particle hydrodynamics (SPH) method in two dimensions and three dimensions are developed. In 2D surface tension model, the SPH particle on the boundary in 2D is detected dynamically according to the algorithm developed by Dilts [G.A. Dilts, Moving least-squares particle hydrodynamics II: conservation and boundaries, International Journal for Numerical Methods in Engineering 48 (2000) 1503–1524]. The boundary curve in 2D is reconstructed locally with Lagrangian interpolation polynomial. In 3D surface tension model, the SPH particle on the boundary in 3D is detected dynamically according to the algorithm developed by Haque and Dilts [A. Haque, G.A. Dilts, Three-dimensional boundary detection for particle methods, Journal of Computational Physics 226 (2007) 1710–1730]. The boundary surface in 3D is reconstructed locally with moving least squares (MLS) method. By transforming the coordinate system, it is guaranteed that the interface function is one-valued in the local coordinate system. The normal vector and curvature of the boundary surface are calculated according to the reconstructed boundary surface and then surface tension force can be calculated. Surface tension force acts only on the boundary particle. Density correction is applied to the boundary particle in order to remove the boundary inconsistency. The surface tension models in 2D and 3D have been applied to benchmark tests for surface tension. The ability of the current method applying to the simulation of surface tension in 2D and 3D is proved.