介电常数法研究减压渣油及其组分的结构和性质

用液-固制备色谱,将>500℃胜利减压渣油(Ⅰ)分成饱和烃族(Ⅱ)、芳香族(Ⅲ)和胶质沥青质(Ⅳ)三部分。分别测定Ⅰ及Ⅱ—Ⅳ组分在正构烷烃、环烷烃和芳烃溶剂中的介电常数随浓度、温度的变化。结合Ⅰ及其组分的分子量、元素分析结果,得到了Ⅰ及其三组分的平均偶极矩。结果表明:Ⅱ的接近于零,Ⅳ的最大,Ⅲ的居中;Ⅲ和Ⅳ分子内相互作用强烈,其极化过程属于弹性转向极化。     

On the statistical mechanics of classical Coulomb and dipole gases

A detailed, rigorous study of the statistical mechanics-screening- and critical properties, phase diagrams, etc., of classical Coulomb monopole and dipole gases in two or more dimensions is presented. The statistical mechanics of the two-dimensionalXY and Villain models is reconsidered and related to the one of two-dimensional lattice Coulomb gases. At low temperatures and moderate densities those gases behave like dipole gases. The Kosterlitz-Thouless transition is analyzed in that perspective and characterized by an order parameter. Techniques useful for a proof of existence of such a transition in a two-dimensional hard-core Coulomb gas are developed and applied to the study of dipole gases.A Sloan Fellow, and supported in part by NSF grant No. DMR 7904355.     

Conformation and hydration of sugars and related compounds in dilute aqueous solution

The effect of hydroxyl substitution on the nature of the hydration of an alkane chain has been studied by calorimetric techniques. Static permittivities (₀) of a range of monosaccharides and related compounds in aqueous solution have also been determined. The (₀) data, suitably processed, have provided information about the solute dipole moments. In conjunction with earlier results from volumetric, compressibility, and relaxation studies, the specific hydration model is further developed and the relationships between solute molecular conformations and solute-water interactions are discussed.This paper was presented at the symposium, The Physical Chemistry of Aqueous Systems, held at the University of Pittsburgh, Pittsburgh, Pennsylvania, June 12–14, 1972, in honor of the 70th birthday of Professor H. S. Frank.     

AlGaN/GaN量子级联激光器结构的垒层Al组分分析

基于不同的研究者报道的AlGaN/GaN三阱式量子级联激光器的垒层有不同的Al组分,通过对激光器一个周期单元的一维薛定谔方程与泊松方程进行自洽求解,得到了能带与电子波函数的分布情况,并且计算了在近共振条件下偶极跃迁矩阵元与垒层Al组分的关系,得到了Al组分的优化结果．     

Synthesis and structures of pyrimidinophanes containing a nitrogen atom in the bridge

The reactions of 1,3-bis(5-bromopentyl)-5-methyl-or 1,3-bis(5-bromopentyl)-6-methyl-uracil with benzylamine afforded pyrimidinophanes containing the nitrogen atom in the polymethylene bridge. Single-crystal X-ray diffraction study and NMR and UV spectroscopic study in solution demonstrated that the phenyl and uracil fragments in the macrocycles are in spatial proximity. Unlike the known macrocycles containing the pyrimidine ring, the pyrimidinophanes under study are conformationally rigid. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 539–547, March, 2006.     

Kerr介质中耦合双原子与场相互作用的原子占居态几率的动力学性质

研究了类克尔介质中初始时刻分别处于激发态和基态的耦合双原子与场相互作用过程中，原子占居几率的量子动力学性质：讨论了Ｋｅｒ介质场耦合系数μ、原子间偶极偶极相互作用的耦合系数ｇａ及激发场强ｎ对它们的影响．结果表明：μ和ｇａ的增大，使原子与场的惯性作用减小，而ｎ的增强，则使原子的同步跃迁效应增强．     

The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube

The nitrogen edge-doped effect on the structure, dipole moment, and first hyperpolarizability of the supershort single-walled carbon nanotube (5, 0) has been studied systematically. For the nitrogen edge-doped effect on the structure, the mean diameter on the nitrogen-doped side (D(u)) decreases as the number of doped-nitrogen (n) increases (4.044 (1) > 3.991 (2) > 3.941 (3) > 3.891 (4) > 3.844 A (5)). Significantly, the nitrogen edge-doped effects on the dipole moment and first hyperpolarizability are revealed for the first time and these new effects are dramatic for the supershort single-walled carbon nanotube (5, 0). Among the beta(0) values of these seven nitrogen-doped structures, the largest beta(0) (3155 au) is larger by almost 450 times than the very small beta(0) (7 au) of undoped structure (D(5h)). For nitrogen-doped structures, the order of the beta(0) values is 3155 (1) > 2677 (2A) approximately 2817 (2B) > 1465 (3A) approximately 1458 (3B) > 670 (4) > 254 au (5), which shows two interesting relationships between the beta(0) value and nitrogen-doped number: (1) the smaller the nitrogen-doped number, the larger the beta(0) value. (2) The structures with the same number of doped-nitrogen have almost the same beta(0) values (1465 for 3A and 1458 au for 3B). As for the frequency-dependent beta (-omega; omega, 0) and beta (-2omega; omega, omega), the dependence on the nitrogen-doped number (n) is similar to the case of static beta(0). For beta (-2omega; omega, omega) values at omega = 0.005 au are 3220 (1) > 2720 (2A) approximately = 2862 (2B) > 1480 (3A) approximately = 1477 (3B) > 676 (4) > 256 au (5). In addition, the important monotonic dependences of the beta value on the D(u) and electronic spatial extent are also observed. The new knowledge of influence the beta value will be beneficial to design high-performance nonlinear optical (NLO) materials.     

Influence of strong single-ion anisotropy on phase states of 3D and 2D frustrated magnets

We investigated the influence of strong single-ion anisotropy, exceeding exchange interaction, and frustrated exchange interaction on spin-wave excitation spectra and phase states using the Hubbard operators’ technique, allowing the exact account of single-ion anisotropy. The results show that both the homogeneous phases (ferromagnetic and quadrupolar) and the spatially inhomogeneous phase (spiral structure) are possible in the 3D magnetic crystal. The region of existence of the spiral structure is considerably smaller than that in the analogues system, but with weak single-ion anisotropy. The situation is more complex in the 2D system; another spatially inhomogeneous state (the domain structure) can be realized in addition to the spiral magnetic structure. The phase diagrams for both the 3D and 2D systems were plotted.