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101.
用径向基函数神经网络(RBF-Network)构建了一个无机二元氢化物酸性强度pKa与结构参数的非线性关联模型。13个样本的pKa计算值与实验值相关系数R达到0·9998,平均偏差0·315,显著优于文献报道的结果。交互预测的结果也非常理想,Rcv达到0·9984。参数试验的结果显示,以键合氢原子数m表征的构型因素和以键长rA—H等表征的分子大小因素是影响无机二元氢化物酸性强弱的主要影响因素。 相似文献
102.
《Physics letters. A》2020,384(17):126373
Based on first-principles calculations, the structural stability and temperature effect in ScX (X=S, Se and Te) compounds are studied with three typical structures of B1 (NaCl-type), hcp (NiAs-type) and β-hcp (inverse Li2O2-type). Their dynamic stability has been verified using phonon mode analysis and molecular dynamics simulations. From the total energy calculations, we find that the most stable ground state structures are B1 for ScS, and hcp for ScSe and ScTe, respectively. Moreover, structural stabilities at finite temperature are studied with the combination of phonon dependent dynamics analysis and first-principles calculations, which reveals a phase transition from hcp to B1 in ScSe around 230 K and a phase transition from hcp to β-hcp in ScTe around 460 K, in accordance with experimental findings. The energy barrier and pathway along the phase transformation from hcp to β-hcp ScTe are also calculated and analyzed by the solid-state nudged elastic band method. 相似文献
103.
用有限元软件分析了动载荷作用下的偏滤器结构动力学响应。通过对动力学和静力学计算结果的对比,确定载荷的动态放大因子。计算结果表明,所设计的偏滤器结构在瞬态电磁力载荷作用下能满足设计准则的要求。 相似文献
104.
This study investigated effects of ultrasound on the contents of peptide and soluble protein, antioxidant activity, functionalities and structural characteristics of fermented soybean meal (FSBM) with Bacillus subtilis systematically. The results showed that there were significant effects of ultrasound treatments (frequency, treatment time and power density) on the contents of peptide and soluble protein (p < 0.05). Under the optimum ultrasound conditions (power density of 0.08 W/mL, frequency of 33 kHz and treatment time of 1 h) by single factor experiment, the contents of peptide and soluble protein increased by 31.27% and 18.79% compared to those of the control, respectively. Additionally, the in vitro antioxidant activity (•OH scavenging rate, Fe2+ chelating capacity and DPPH radical scavenging rate) and functional properties (emulsifying activity and emulsifying stability) of FSBM were found to be noticeably improved by ultrasound (p < 0.05). The fourier transform infrared (FTIR) spectroscopy revealed that ultrasound caused protein molecules to unfold with a decrease content of α-helix and β-turn and an increase in the proportion of β-sheet and random coil. Besides, atomic force microscope (AFM) results indicated that ultrasonication generally increased the surface roughness of protein and the protein sonicated with higher frequency (≥33 kHz) exhibited a greater height compared to lower frequency ultrasonication. Structure-activity relationship analysis illustrated that there was a good linear relationship between •OH scavenging rate and β-sheet/β-turn with Pearson’s correlation coefficient r of −0.86/0.90. Collectively, the selection of ultrasonic parameters is essential for the preparation of functional protein and bioactive peptide by enhancing fermentation of agroindustrial by-products. 相似文献
105.
106.
硫与金属元素所形成的二元团簇具有很多重要的特性,已受到人们的普遍重视.用激光-串级飞行时间质谱仪,我们曾研究了硫与过渡金属钽、铁等的二元团簇.最近我们选取主族金属元素铝,研究了铝硫团簇的形成及其光解,实验结果表明,与钽硫或铁硫团簇相比,铝硫团簇无论在其组份构成还是在其光解方面,都表现出鲜明的特有规律性.实验的主要参数如下:溅射用激光为Nd:YAG 二倍频,其输出强度控制在约10~7W·cm~(-2),激光的重复频率10Hz 样品位于激光束的焦点附近,由焦距f=50cm 的透镜调整其聚焦状 相似文献
107.
刺松藻(Codium fragile)经水提-醇沉获得粗多糖, 进一步将刺松藻粗多糖(CFP) 通过Q-Sepharose Fast Flow(QFF) 阴离子交换柱纯化得到6个多糖组分CFP1CFP6, 其中, 在CFP6中发现纯度较高的阿拉伯聚糖. 采用高效凝胶渗透色谱与十八角激光散射仪联用法和1-苯基-3-甲基-5-吡唑啉酮(PMP)柱前衍生高效液相色谱法对CFP6的分子量及单糖组成进行了分析. 结果表明, CFP6是一种分子量为79290的多糖, 由阿拉伯糖(Ara)和半乳糖(Gal)组成, 二者摩尔比为14.8:1.0. 通过多维核磁共振波谱、 液相色谱-质谱联用及二级质谱等方法对CFP6的糖苷键连接方式及其寡糖序列结构进行表征, 进一步阐明了该复杂多糖的特征结构. 经判断, CFP6主链由Ara组成, 通过 β-(1→3)糖苷键连接, 在Ara的C2位存在分支结构, 硫酸基位于Ara的C4或C2位. 相似文献
108.
硅氧化物(SiOx, 0<x≤2)具有高的比容量和低的嵌锂电位, 且体积膨胀率显著低于纯硅负极, 因而被认为是替代传统石墨负极材料的理想选择之一. 然而SiOx负极在首次嵌锂过程中表面形成的固体电解质界面膜(SEI)以及大量的不可逆产物, 造成其首次库伦效率偏低, 严重阻碍了SiOx负极的实际应用. 本文从SiOx的结构模型出发, 系统阐述了SiOx负极的嵌锂机理以及首次库伦效率低的原因; 归纳了SiOx负极首次库伦效率的提升策略及其研究进展; 并对提升SiOx负极首次库伦效率的未来发展方向进行了展望. 相似文献
109.
110.
K.B. Ibrahim W.-N. Su M.-C. Tsai A.W. Kahsay S.A. Chala M.K. Birhanu J.-F. Lee B.J. Hwang 《Materials Today Chemistry》2022
Developing oxygen evolution reaction (OER) electrocatalyst based on earth-abundant materials holds great promise for ascertaining water-splitting to surmount its deprived kinetics. In this regard, NiFe-LDH (layered double hydroxide) receives considerable attention owing to their layered structure. However, they still suffer from poor electronic conductivity and structural stability. We combined NiFe-LDH nanosheets with Magnéli phase Ti4O7 into a heterostructured composite. A series of analyses reveal that decorating Ti4O7 facilitates charge transfer to enhance the conductivity of NiFe-LDH-Ti4O7. During electrochemical measurement, Ni2+ is transformed to metastable Ni3+ (Ni (OH)→ NiOOH) before the OER onset potential. Thus, the presence of Ni3+ as the main active sites could improve the chemisorption of OH? to facilitate OER. As a result, the NiFe-LDH-Ti4O7 catalyst delivers as low as onset potential (1.43 V). Combining the holey structure (NiFe-LDH and Ti4O7) and the defect engineering generated on NiFe-LDH-Ti4O7 as a synergistic effect improves the OER performance. The inclusion of Ti4O7 in the composite leads to more vacancy sites, as evidenced by the extended X-ray absorption fine structure (EXAFS) analysis. The obtained defective structure with a low coordination environment would improve the electronic conductivity and facilitate the adsorption process of H2O onto metal cations, thereby increasing the intrinsic catalytic activity of NiOOH. The strong coupling of NiFe-LDH and Ti4O7 also increases the stability, and the heterostructured composite helps maintain the structural robustness of the LDH. 相似文献