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1.
Science China Chemistry - 相似文献
2.
Luo Dajuan Liu Bingqian Gao Rong Su Lixia Su Yonghuan 《Journal of Solid State Electrochemistry》2022,26(3):749-759
Journal of Solid State Electrochemistry - Cortisol, a steroid hormone, has been confirmed as a kind of biomarker that reflects the stress response of psychobiology and related adverse health... 相似文献
3.
作为重要的化石能源,褐煤资源潜力巨大、分布广泛但综合利用率低。研究褐煤的分子结构模型,有助于预测褐煤在热解、液化和气化过程中的化学反应机理及反应路径,进而提高褐煤的综合应用水平。以云南峨山褐煤为研究对象,利用傅里叶变换红外光谱、13C核磁共振波谱及X射线光电子能谱等分析测试方法,获取了峨山褐煤的含碳、含氧及含氮结构参数。在此基础上,借助Gaussian 09计算平台,采用量子化学建模的方法构建并优化了峨山褐煤的分子结构模型。研究结果表明:峨山褐煤的芳碳率为39.20%,芳香碳结构主要为苯和萘,且芳香桥头碳与周边碳的比值χb为0.07;脂碳率为49.51%,脂肪碳结构主要为亚甲基,季碳和氧接脂碳;氧原子主要存在于羟基、醚氧、羰基和羧基结构中;含氮结构则以吡啶为主。基于元素分析、13C 核磁共振波谱分析,又经过热重实验消除褐煤中残余水分的影响后,计算出峨山褐煤的分子式为C153H137O35N2。依据分子式及分析结果计算出峨山褐煤的结构单元含量并构建出其初始结构模型,采用半经验法PM 3基组及密度泛函理论M06-2X/3-21G基组对初始分子构型进行优化。优化后的分子模型具有明显的三维立体特征,芳香环之间较为分散且在空间中排列不规则,芳香簇主要通过亚甲基、醚氧基、羰基、酯基和脂肪环连接,含氧官能团主要分布在分子边缘,脂肪族侧链较多。对优化后的分子模型进行振动频率计算进而获得了分子模型的模拟红外光谱,其与实验红外谱图吻合度良好,证明了峨山褐煤分子结构模型的准确性、合理性。分子结构模型的构建有利于直观地了解峨山褐煤的分子结构特征,从而有助于从微观分子角度研究峨山褐煤的宏观性质。同时,峨山褐煤分子结构模型可为其在热解、液化和气化等领域研究中提供理论指导。 相似文献
4.
Qiang Chenxu Hao Yuxin Zhang Wei Li Jinqiang Yang Shaowu Cao Yuteng 《应用数学和力学(英文版)》2021,42(11):1555-1570
Applied Mathematics and Mechanics - The concept of local resonance phononic crystals proposed in recent years provides a new chance for theoretical and technical breakthroughs in the structural... 相似文献
5.
Jiang Rui-Yang Xin Jia-Wei Cao Cong 《International Journal of Theoretical Physics》2021,60(8):2836-2855
International Journal of Theoretical Physics - Quantum logic gates are the foundation of circuit-based quantum computation and quantum simulation. Multi-qubit quantum controlled gates are of vital... 相似文献
6.
In this paper, we present and analyze an energy-conserving and linearly implicit scheme for solving the nonlinear wave equations. Optimal error estimates in time and superconvergent error estimates in space are established without certain time-step restrictions. The key is to estimate directly the solution bounds in the H2-norm for both the nonlinear wave equation and the corresponding fully discrete scheme, while the previous investigations rely on the temporal-spatial error splitting approach. Numerical examples are presented to confirm energy-conserving properties, unconditional convergence and optimal error estimates, respectively, of the proposed fully discrete schemes.
相似文献7.
8.
Chen Yujie Sang Weixuan Chen Rong Liu Xue Li Xiaoyan Guan Fenfen Li Xun Xiao Hui 《Journal of Radioanalytical and Nuclear Chemistry》2020,324(1):367-373
Journal of Radioanalytical and Nuclear Chemistry - The nanoscale zero-valent nickel (nano-Ni0) was prepared by liquid-phase reduction method and characterized by BET, XPS, FT-IR and XRD and be used... 相似文献
9.
Since most of the control strategies for air-breathing hypersonic vehicles (AHVs) concentrate on the control-oriented models built at/around a specific working point, it is somewhat hard to extend them to the broader flight envelop. Aiming at the above deficiency, this paper formulates the dynamics of AHVs as several sub-models, which switch to each other in accordance with the flight condition and make up of the control-oriented switched model (COSM). With the aid of the COSM, two adaptive tracking controllers are proposed for the purposes of velocity tracking and altitude tracking, sequentially. By utilizing neural networks and designing robust control laws, the possible changes on the force and moment coefficients in the COSM are successfully handled. The time-varying inertia parameters of AHVs are also considered at design level. It is worth emphasizing that while this strategy is developed based on a switched model, the resulting control algorithm is continuous with no connection to the switching signal. Analysis indicates that both velocity and altitude tracking errors remain small within the whole flight envelop, which is further confirmed by a simulation study. 相似文献
10.
Fei Zhang GaoShan Huang XiaoFei Nie Xin Cao Zhe Ma Fei Ding ZengFeng Di HongLou Zhen YongFeng Mei 《Physics letters. A》2019,383(24):2938-2942
In this study, we investigate the modulation of energy band in 3D self-assembled nanomembranes containing GaAs/Al0.26Ga0.74As quantum wells (QWs). Photoluminescence (PL) characterizations demonstrate that the self-assembled structures have different optical transition properties and the modulation of the energy band is thus realized. Detailed spectral analyses disclose that the small strain change in structures with different curvatures cannot cause remarkable change in energy bands in Al0.26Ga0.74As layer. On the other hand, the optical transitions of GaAs QW layer is influenced by the strain evolution in term of light emission intensity. We also find the first order Stark effect in rolled-up nanomembrane with diameter of 150 μm, which is closely connected with the coupling effect between the deformation potential and the piezoelectric potential. Our work may pave a way for the fabrication of high performance rolled-QW infrared photo-detectors. 相似文献