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1.
Zhang Lei Xu Chao Guo Yaohao Zhu Guangpu Cai Shiyu Wang Xin Jing Wenlong Sun Hai Yang Yongfei Yao Jun 《Transport in Porous Media》2021,140(3):713-725
Transport in Porous Media - Pore scale immiscible displacement is crucial in oil industry. The surface roughness of throat is an important factor affecting water–oil interface movement. In... 相似文献
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本文选用混杂的B3LYP密度泛函理论方法,在Lanl2dz水平上,对5,15-二(二茂铁基)-卟啉酞菁钇[Por(Fc)2]Y(Pc)的结构进行了优化,结果表明,5,15-二(二茂铁基)-卟啉酞菁钇呈现出三明治型构型,卟啉环与酞菁环呈穹型围绕在金属钇原子周围。对分子内主要的键长与键角进行了理论计算,通过频率计算,得到了5,15-二(二茂铁基)-卟啉酞菁钇[Por(Fc)2]Y(Pc)的红外光谱图,与实验所得的红外光谱图进行比对,将理论计算和实验所得的光谱主要振动峰进行了线性回归拟合,相关系数为0.992,标准偏差为16.96。理论计算与实验所获得的红外光谱图基本一致,说明本文所选用的DFT理论计算方法是可行的。通过GaussView软件对5,15-二(二茂铁基)-卟啉酞菁钇的红外谱带简正振动模式进行了指认。此外,分析讨论了5,15-二(二茂铁基)-卟啉酞菁钇[Por(Fc)2]Y(Pc)的分子静电势,确定了极大值与极小值的位置。对于研究5,15-二(二茂铁基)-卟啉酞菁钇分子的性质,提供了相应的理论基础。 相似文献
3.
Haicun Yang Shuipi Cai Yu Jiang Zheng Cao Wenzhong Ma Fanghong Gong Guoliang Tao Chunlin Liu 《Journal of polymer science. Part A, Polymer chemistry》2022,60(10):1571-1587
The commonly used multi-center initiation methods always lead to the formation of quantities of homopolymer in the surface tailoring based on reverse atom transfer radical polymerization (ATRP) and reversible addition-fragmentation chain-transfer (RAFT) polymerization. In this study, a monocenter redox pair constructed of silica bearing tert-butyl hydroperoxide groups and ascorbic acid (SiO2-TBHP/AsAc) was applied to substitute the commonly used initiation method of R-supported RAFT grafting polymerization. All the propagating radicals were restricted on the surface of solid particles during the whole procedure theoretically, resulting in a higher grafting efficiency of 95.1% combined with the “controllable” feature at 10 h. This redox pair was also used to initiate the reverse ATRP in miniemulsion successfully with a grafting efficiency of 86.3% at 10 h. The grafting efficiency obtained under this monocenter initiation method was significantly higher than that of the frequently reported surface modification by reverse ATRP and RAFT polymerization. In addition, the high-efficient surface tailoring was traced and confirmed by nuclear magnetic resonance, Fourier transform infrared, X-ray photoelectron spectroscopy, thermogravimetric analysis, transmission electron microscopy, and other analysis tests. The advantage of this monocenter redox pair will open a new avenue for the potential “high-efficient” surface tailoring of various materials. 相似文献
4.
Li Kaile Li Sufen Zhang Quanhu Cai Xingfu Wang Fei 《Journal of Radioanalytical and Nuclear Chemistry》2022,331(8):3213-3220
Journal of Radioanalytical and Nuclear Chemistry - To analyze the effect of scintillator detectors on the fast neutron multiplicity, this paper uses Geant4 and Matlab to simulate and study three... 相似文献
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垂直磁各向异性稀土-铁-石榴石纳米薄膜在自旋电子学中具有重要应用前景.本文使用溅射方法在(111)取向掺杂钇钪的钆镓石榴石(Gd0.63Y2.37Sc2Ga3O12,GYSGG)单晶衬底上外延生长了2—100 nm厚的钬铁石榴石(Ho3Fe5O12,HoIG)薄膜,并进一步在HoIG上沉积了3 nm Pt薄膜.测量了室温下HoIG的磁各向异性和HoIG/Pt异质结构的自旋相关输运性质.结果显示,厚度薄至2 nm的HoIG薄膜(小于2个单胞层)在室温仍具有铁磁性,且由于外延应变,2—60 nm厚HoIG薄膜都具有很强的垂直磁各向异性,有效垂直各向异性场最大达350 mT;异质结构样品表现出非常可观的反常霍尔效应和“自旋霍尔/各向异性”磁电阻效应,前者在HoIG厚度小于4 nm时开始缓慢下降,而后者当HoIG厚度小于7 nm时急剧减小,说明相较于反常霍尔效应,磁电阻效应对HoIG的体磁性相对更加敏感;此外,自旋相关热电压随HoIG厚度减薄在整个厚度范围以指数方式下降,说明遵从热激化磁振子运动规律的自旋塞贝克效应是其主要贡献者.本文结果表明HoIG纳米薄膜具有可调控的垂直磁各向异性,厚度大于4 nm的HoIG/Pt异质结构具有高效的自旋界面交换作用,是自旋电子学应用发展的一个重要候选材料. 相似文献
7.
Crystallography Reports - A di-nuclear uranyl complex with the formula of [(UO2)2(L)4(H2O)2]?4H2O (1) (HL = quinoline-6-carboxylic acid) was synthesized hydrothermally and characterized by... 相似文献
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Quantum machine learning based on quantum algorithms may achieve an exponential speedup over classical algorithms in dealing with some problems such as clustering. In this paper, we use the method of training the lower bound of the average log likelihood function on the quantum Boltzmann machine (QBM) to recognize the handwritten number datasets and compare the training results with classical models. We find that, when the QBM is semi-restricted, the training results get better with fewer computing resources. This shows that it is necessary to design a targeted algorithm to speed up computation and save resources. 相似文献
10.
Dr. Ruijuan Yao Prof. Di Liu Dr. Huihui Wan Dr. Yongqiang Mei Jiahui Wang Dr. Rui Cai Dr. Huimin Zhang Dr. Yuzhen Zhao Dr. Zemin He 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(71):e202202269
By linking the carbazole unit to the nitrogen atom of acridone through phenyl or pyridyl, two compounds, named 10-(4-(9H-carbazol-9-yl)phenyl)acridin-9(10H)-one (AC-Ph-Cz) and 10-(5-(9H-carbazol-9-yl)pyridin-2-yl)acridin-9(10H)-one (AC-Py-Cz) were designed and synthesized. These two materials, characterized with highly twisted and rigid structure, good thermal stability, and balanced carrier-transporting properties, were employed as host materials for green phosphorescent and thermally activated delayed fluorescent organic light-emitting diodes (OLEDs). The carbazole group, despite its small contribution to the highest occupied molecular orbitals (HOMOs) of these two materials, plays an essential role as an intramolecular host in energy delivering and improving the hole transporting ability of these two hosts. The incorporation of the electron-deficient pyridyl group as a linking group slightly improves the electron transporting capability of AC-Py-Cz. The green phosphorescent OLED (PhOLED) based on AC-Py-Cz exhibited excellent device performance with a turn-on voltage of 2.5 V, a maximum power efficiency and an external quantum efficiency (ηext) of 89.8 lm W−1 and 25.2 %, respectively, benefitting from the better charge-balancing ability of AC-Py-Cz host due to the presence of the pyridyl bridge. More importantly, all the devices based on these two hosts showed low efficiency roll-off at high brightness due to the suppressed non-radiative transition in the emitting layer. In particular, the AC-Py-Cz-hosted green PhOLED exhibited an efficiency roll-off of 1.6 % from the maximum next at a high brightness of 1000 cd m−2 and a roll-off of 15.9 % at an extremely high brightness of 10000 cd m−2. This study manifests that acridone-based host materials have great potential in fabricating OLEDs with low efficiency roll-off. 相似文献