I 蓖麻油聚氨酯/聚甲基丙烯酸甲酯AB交联聚合物的研究 II 双阳原油热处理中加入降凝剂的研究

用蓖麻油与TDI反应生成端异氰酸酯基预聚物，再与HEA反应，生成端乙烯基预聚物，以不同比例的MMA与端乙烯基预聚物共聚交联，得到一组组成和交联密度各不相同的ABCP样品；为了分别观察组成和交联密度对材料性能的影响，在交联共聚过程中，以二乙烯基苯作交联点调节剂 ，得到固定组成，交联密度变化和固定交联密度组成变化的两组样品；此外，在固化过程中加入不同含量的丙烯酸（<10%），得到另一组样品，以观察氢键对该体系的影响。反应过程中用化学分析、NMR、IR及平衡溶胀等方法测定反应程度、分子量及交联网的交联密度；同时用动态粘弹谱仪和介电损耗仪测定样品的动态力学性能，转变与松弛及相容性；用材料试验机测试样品的力学性能；通过透射电子显微镜观察材料的形态结构。结果表明：copu/PMMA ABCP是个半相容体系，随硬段含量的增加和交联密度的减小相容性变差。形态结构呈不规则形状，相区尺寸由几A变至几百A，材料的力学性能和阻尼性能明显优子构成它们的均聚物。材料的阻尼值主要受交联密度的影响，玻璃化转变温度则主要受组成控制。氢键对该体系的形态结构有明显影响，丙烯酸含量为7.5%时相容性最差，5%和10%时最好。以双阳昌10号井原油为研究对象选用EVA作原料，以马来酸酐接枝改性，合成ET-6降凝剂。采取在热处理中加入降凝剂的综合处理方法，考察了降凝剂合成的最佳反应条件和降凝剂用量及热处理温度对原油结晶状态及流动性的影响。结果表明，热处理中加入ET-6降凝剂可使蜡的结晶形态发生明显变化，降凝剂用量仅100-500 ppm即可使双阳原油的凝固点由原来的30-31 ℃降至7-9 ℃，原油的低温流动性大为改观。

INTERVALLEY-GAMMA-CHI DEFORMATION POTENTIALS IN III-V ZINCBLENDE AND SI SEMICONDUCTORS BY AB-INITIO PSEUDOPOTENTIAL CALCULATIONS

Intervalley GAMMA - X deformation potential constants (IVDP's) have been calculated by first principle pseudopotential method for the III-V zincblende semiconductors AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs and InSb. As a prototype crystal we have also carried out calculations on Si. When comparing the calculated IVDP's of LA phonon for GaP, InP and InAs and LO phonon for AlAs, AlSb, GaAs, GaSb and InSb with a previous calculation by EPM in rigid approximation, good agreements are found. However, our ab initio pseudopotential results of LA phonon for AlAs, AlSb, GaAs, GaSb and InSb and LO phonon for GaP, InP and InAs are about one order of magnitude smaller than those obtained by EPM calculations, which indicate that the electron redistributions upon the phonon deformations may be important in affecting GAMMA - X intervalley shatterings for these phonon modes when the anions are being displaced. In our calculations the phonon modes of LA and LO at X point have been evaluated in frozen phonon approximation. We have obtained, at the same time, the LAX and LOX phonon frequencies for these materials from total energy calculations. The calculated phonon frequencies agree very well with experimental values for these semiconductors.

Ab initio calculations for the neutral and charged O vacancy in sapphire

The energetics, lattice relaxation, and the defect-induced states of st single O vacancy in alpha-Al2O3 are studied by means of supercell total-energy calculations using a first-principles method based on density-functional theory. The supercell model with 120 atoms in a hexagonal lattice is sufficiently large to give realistic results for an isolated single vacancy (square). Self-consistent calculations are performed for each assumed configuration of lattice relaxation involving the nearest-neighbor Al atoms and the next-nearest-neighbor O atoms of the vacancy site. Total-energy data thus accumulated are used to construct an energy hypersurface. A theoretical zero-temperature vacancy formation energy of 5.83 eV is obtained. Our results show a large relaxation of Al (O) atoms away from the vacancy site by about 16% (8%) of the original Al-square (O-square) distances. The relaxation of the neighboring Al atoms has a much weaker energy dependence than the O atoms. The O vacancy introduces a deep and doubly occupied defect level, or an F center in the gap, and three unoccupied defect levels near the conduction band edge, the positions of the latter are sensitive to the degree of relaxation. The defect state wave functions are found to be not so localized, but extend up to the boundary of the supercell. Defect-induced levels are also found in the valence-band region below the O 2s and the O 2p bands. Also investigated is the case of a singly occupied defect level (an F+ center). This is done by reducing both the total number of electrons in the supercell and the background positive charge by one electron in the self-consistent electronic structure calculations. The optical transitions between the occupied and excited states of the: F and F+ centers are also investigated and found to be anisotropic in agreement with optical data.

氧合血红蛋白Fe-O2键合态ab initio研究

于2010-11-23批量导入

Ab initio calculations of differential cross sections for single charge transfer in He-3(2+)+He-4 collisions

The single charge transfer process in He-3(2+)+He-4 collisions is investigated using the quantum-mechanical molecular-orbital close-coupling method, in which the adiabatic potentials and radial couplings are calculated by using the ab initio multireference single- and double-excitation configuration interaction methods. The differential cross sections for the single charge transfer are presented at the laboratorial energies E = 6 keV and 10 keV for the projectile He-3(2+). Comparison with the existing data shows that the present results are better in agreement with the experimental measurements than other calculations in the dominant small angle scattering, which is attributed to the accurate calculations of the adiabatic potentials and the radial couplings.

The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis

Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over bar (2)A(1) state of NO2 and (X) over bar (1)A(1) state of NO2-. Franck-Condon analyses and spectral simulations were carried out on the NO2((X) over bar (2)A(1))-NO2-((X) over bar (1)A(1)) photo detachment process. In addition, the equilibrium geometry parameters, r(NO)= 1.248 +/- 0.005 Angstrom and angle(ONO) 116.8 +/- 0.5degrees, of the (X) over bar (1)A(1) state of NO2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. Our conclusions regarding the anion geometry suggest a reinterpretation of the results of Woo et al. (C) 2004 Published by Elsevier B.V.