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应用全倒易空间X-射线散射理论分析(FRS-XRSA)与SAXS研究了HEPP在应变(ε)与回复(R)过程中结晶、取向与超结构的变化。结果指出,ε可以诱发结晶,但当ε≥30%后,结晶度(XC^W)趋于不变:ε可以导致晶粒破碎;ε与R对取向分布与平均取向基本上无影响,这符合片晶平行分离模型,而非叶簧弯曲模型;发现,在ε≤30%时,层状片晶的分离为主要过程,而当ε〉30%后,则分离的片晶会发生断层滑移 相似文献
94.
QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor 总被引:2,自引:0,他引:2
Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules, 3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen, and celecoxib. Using multiple linear regression, a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step, respectively. To further test the predictive ability of the model, 20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively. 相似文献
95.
Juan Jia Dierk Raabe Wei-min Mao 《高分子科学》2006,(4):403-411
The orientation and crystallinity evolution of isotactic polypropylene (iPP) induced by rolling were studied using wide angle X-ray scattering with an area detector. The tensile mechanical properties of rolled isotactic polypropylene sheets were also measured in this work. The texture component method was used to analyze the rolling texture. The rolling texture consists mainly of (010)[001], (130)[001] and [001]//RD fiber components in the sample with a rolling true strain of 1.5. The results reveal that crystallinity drastically decreases during rolling. It is suggested that amorphization is a deformation mechanism which takes place as an alternative to crystallographic intralamellar slip depending on the orientation of the lamellae. Both the orientation and crystallinity affect the tensile mechanical properties of rolled polypropylene. Crystallinity influences the elastic modulus on both directions and yield strength on transverse direction at the first stage of deformation. Orientation is the main reason for the changes of mechanical properties, especially at the latter part of deformation. The changes of both tensile strength and elongation percentage on rolling direction are larger than those on transverse direction, which results from the orientation. At last, the anisotropic mechanical properties occur on the rolling and transverse direction: high tensile strength with low elongation percentage on rolling direction and low tensile strength with high elongation percentage on transverse direction. 相似文献
96.
末端碳链长度对偶氮苯自组装膜结构的影响 总被引:4,自引:0,他引:4
The end-group dominated molecular orientation in the azobenzene self-assembled monolayers (SAMs), CnAzoC2SH (n=1-4), on gold was evaluated for the first time by grazing incidence reflection absorption FTIR spectroscopy (RA-FTIR). All these azobenzene SAMs have highly-organized and closely-parked structures, with the molecule tilting away gradually from surface normal direction with the increase of end group alkyl length. 相似文献
97.
用匀胶机通过溶液铸膜方法在硅片和铝箔基板上分别制备具有不同厚度的聚(ε-己内酯)(PCL)薄膜. 通过原子力显微镜(AFM)和偏光衰减全反射傅里叶红外光谱(ATR-FTIR)对薄膜中PCL的结晶形貌、 片晶生长方式及分子链取向进行了研究. AFM结果表明, 在200 nm或更厚的薄膜中, PCL主要以侧立(edge-on)片晶的方式生长; 对于厚度小于200 nm的薄膜, PCL片晶更倾向于以平躺(flat-on)的方式生长. 这种片晶生长方式的改变在硅片和铝箔基板上都表现出同样的倾向. 此外, 在15 nm或更薄的薄膜中, PCL结晶由通常的球晶结构变为树枝状晶体. 偏光ATR-FTIR结果表明, 当膜厚小于200 nm时, 薄膜结晶中PCL分子链沿垂直于基板表面方向取向, 并且膜越薄, 取向程度越高, 与AFM的观测结果一致. 相似文献
98.
The heteronuclear cross-relaxation rates in polymers were determined by selective and conventional ~(13)C spin-lattice relaxation experiments, the proton-carbon distances were calculated by the theoretical formula, and two-dimensional NOE spectra of the polymers were also measured. The results showed that (1) the measured proton-carbon distances coincide with the distances from molecular models, (2) there is the observable dipolar cross-relaxation effect between the quaternary carbons and their neighboring protons, and (3) the optimum mixing times depend on the relaxation properties of the proton and carbon. 相似文献
99.
X-射线散射理论分析(FRS-XRSA)是作者为了研究和表征取向高聚物结晶度与晶粒取向分布(ODC)的一种新方案.在表征ODC方面应用分峰法(CPR)消除了传统极图法(PFM)中高重叠峰相互干扰的困难,克服了取向分布函数分析(ODFA)中出现虚织构的困难,并且经一次系统的FRS-XRS测定,可以得到几乎所有主要(hkl)晶面法向的ODC.作者应用FRS-XRSA对二类双轴取向PET磁带薄膜进行了ODC的研究。基于结晶几何学原理(CGP),建立了三斜晶系晶粒坐标系与试样坐标系的关系,并用于推演未测定方位角(αi,βi)(hkl)的晶面散射以及未测(h′k′l′)晶面的ODC.作者关系建立了双轴取向函数〈cos2φhkl,i〉,i=N、M、T的计算公式.按照FRS-XRSA获得了反映取向分布的10个晶面的双轴极图、三个主晶面(100)、(010)、(105)的总极图,以及反映平均取向的各种取向函数,如〈cos2φhkl,i〉、fchkl,i等,结果十分令人满意. 相似文献