聚氨酯一聚丙烯酸酯共聚乳液的合成研究

以甲基丙烯酸β－羟乙酯封端的聚氨酯大分子单体与丙烯酸酯类单体进行乳液共聚，合成了以聚丙烯酸酯（PA）为主链、聚氨酯（PU）为侧链的接枝共聚物（PA－g－PU）乳液，用IR光谱和^1H NMR光谱对该聚氨酯大分子单体及PA－g－PU接枝共聚物进行了表征，并对影响聚氨酯－聚丙烯酸酯共聚合的因素进行了探讨。结果表明：聚氨酯大分子单体的加入对乳液聚合的速率造成较大的影响。该体系的表观活化自由能为99.39KJ/mol,Rp∝[I]^0.87,Rp∝[S]^0.12。     

Ab Initio Calculations for the Polarizabilities of Small Sulfur Clusters

Polarizabilities of small Sn （n = 2-8） clusters are calculated by using the higher-order finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters are considered to be higher than the value estimated from the “hard sphere” model using the bulk static dielectric constant. The computed polarizabilities per atom tend to decrease with the increasing cluster size. The polarizabilities are closely related to the HOMO-LUMO gaps and the geometrical configurations.     

交联聚乙烯电缆绝缘材料中电树枝的导电特性研究

利用光学显微观察、局部放电测量和共聚焦Raman光谱分析相结合的方法, 研究了交联聚乙烯(XLPE)电缆绝缘材料中两种典型电树枝的导电特性.尽管具有相似的培养条件, 两种电树枝却呈现出完全不同的形态,其中9 kV下典型电树枝为枝-松枝状, 11 kV下为枝状, 而且电树枝生长及局部放电规律呈现出明显的差异.枝-松枝状电树枝主干通道内存在无序石墨碳的沉积, 根据石墨碳G带与D带的相对强度,估算碳层厚度约为8 nm,树枝通道单位长度电阻小于 10 Ω· μm^-1,足以抑制电树枝内局部放电的发展,电树枝呈现出导电型电树枝特征. 枝状电树枝通道内观察到荧光背景,存在材料劣化的产物,但不存在无序石墨碳的聚集, 通道具有明显的非导电特性而不足以抑制电树枝内局部放电的连续作用. 最后提出了XLPE电缆绝缘材料中导电型和非导电型电树枝的单通道生长模型, 利用等效电路理论对XLPE电缆绝缘材料中两种不同导电特性电树枝的生长机理进行了探讨.     

高温高压气体的状态方程与热力学性质

本文根据高温高压下气体分子要压缩的观点出发,提出了一个简单实用的高温高压气体状态方程,并用以研究和计算气体在高温高压下的热力学函数与性质.     

Application of shell model in molecular dynamics simulation to MgO

The P－V－T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P－V－T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures.     

聚氨酯/聚丙烯酸酯复合乳液的研制进展

概述聚氨酯－聚丙烯酸酯复合乳液的制备方法。特别对聚氨酯－聚丙烯酸酯复合乳液共聚法作了较为系统的介绍和讨论。     

A NONLINEAR MODEL FOR HIGHLY EXCITED VIBRATIONAL ENERGY LEVELS OF SILANE

The highly excited vibrational energy levels of SiH stretches of silane SiH₄ in the electronic ground state are calculated using a three-parameter nonlinear model, i.e., the quantized discrete self-trapping equation. The obtained results are in good agreements with the experimental data and with those obtained from local mode calculations of others. We note that SiH₄ molecule is a typical molecule close to the local mode limit, and that when n≥3, the molecule could be thought of as vibrating with the four SiH stretching quanta trapped into a single SiH bond.     

Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations

The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AlN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}$ and $ c/c_{0}$, axial ratio $c/a$, normalized primitive-cell volume $V/V_{0}$, Debye temperature ${\it\Theta} _{\rm D} $ and heat capacity $C_{\rm V}$ on pressure $P $ and temperature $ T$ are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N--N bonds), which gives rise to a little lattice anisotropy in the w-AlN.     

Phase transition and thermodynamic properties of TiO2 from first-principles calculations

The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method(DFT),together with quasi-harmonic Debye model.It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92 GPa,respectively.The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K,respectively.Our results are consistent with the available experimental data and other theoretical results.Moreover,the dependence of the normalized primitive cell volume V/V0 on pressure and the dependences of thermal expansion coefficient α on temperature and pressure are also obtained successfully.