Molecular Simulation to Explore the Dissolution Behavior of Sulfur in Carbon Disulfide

Soluble sulfur (S₈) and insoluble sulfur (IS) have different application fields, and molecular dynamics simulation can reveal their differences in solubility in solvents. It is found that in the simulated carbon disulfide (CS₂) solvent, soluble sulfur in the form of clusters mainly promotes the dissolution of clusters through van der Waals interaction between solvent molecules (CS₂) and S₈, and the solubility gradually increases with the increase in temperature. However, the strong interaction between polymer chains of insoluble sulfur in the form of polymer hinders the diffusion of IS into CS₂ solvent, which is not conducive to high-temperature dissolution. The simulated solubility parameter shows that the solubility parameter of soluble sulfur is closer to that of the solvent, which is consistent with the above explanation that soluble sulfur is easy to dissolve.     

Effect of Different Processing Methods on the Chemical Constituents of Scrophulariae Radix as Revealed by 2D NMR-Based Metabolomics

Scrophulariae Radix (SR) is one of the oldest and most frequently used Chinese herbs for oriental medicine in China. Before clinical use, the SR should be processed using different methods after harvest, such as steaming, “sweating”, and traditional fire-drying. In order to investigate the difference in chemical constituents using different processing methods, the two-dimensional (2D) ¹H-¹³C heteronuclear single quantum correlation (¹H-¹³C HSQC)-based metabolomics approach was applied to extensively characterize the difference in the chemical components in the extracts of SR processed using different processing methods. In total, 20 compounds were identified as potential chemical markers that changed significantly with different steaming durations. Seven compounds can be used as potential chemical markers to differentiate processing by sweating, hot-air drying, and steaming for 4 h. These findings could elucidate the change of chemical constituents of the processed SR and provide a guide for the processing. In addition, our protocol may represent a general approach to characterizing chemical compounds of traditional Chinese medicine (TCM) and therefore might be considered as a promising approach to exploring the scientific basis of traditional processing of TCM.     

PARALLEL FINITE ELEMENT ANALYSIS OF HIGH FREQUENCY VIBRATIONS OF QUARTZ CRYSTAL RESONATORS ON LINUX CLUSTER

Quartz crystal resonators are typical piezoelectric acoustic wave devices for frequency control applications with mechanical vibration frequency at the radio-frequency （RF） range. Precise analyses of the vibration and deformation are generally required in the resonator design and improvement process. The considerations include the presence of electrodes, mountings, bias fields such as temperature, initial stresses, and acceleration. Naturally, the finite element method is the only effective tool for such a coupled problem with multi-physics nature. The main challenge is the extremely large size of resulted linear equations. For this reason, we have been employing the Mindlin plate equations to reduce the computational difficulty. In addition, we have to utilize the parallel computing techniques on Linux clusters, which are widely available for academic and industrial applications nowadays, to improve the computing efficiency. The general principle of our research is to use open source software components and public domain technology to reduce cost for developers and users on a Linux cluster. We start with a mesh generator specifically for quartz crystal resonators of rectangular and circular types, and the Mindlin plate equations are implemented for the finite element analysis. Computing techniques like parallel processing, sparse matrix handling, and the latest eigenvalue extraction package are integrated into the program. It is clear from our computation that the combination of these algorithms and methods on a cluster can meet the memory requirement and reduce computing time significantly.     

HIGH-FREQUENCY VIBRATIONS OF CORRUGATED CYLINDRICAL PIEZOELECTRIC SHELLS

Coupled extensional and flexural cylindrical vibrations of a corrugated cylindrical piezoelectric shell consisting of multiple pieces of circular cylindrical surfaces smoothly connected along their generatrix are studied. To validate the results for the case of relatively thick shells or equivalently high-frequency modes with short wavelengths, existing analysis is extended by considering shear deformation and rotatory inertia. An analytical solution is obtained. Based on the solution, resonant frequencies and mode shapes are calculated.     

ELECTRICALLY FORCED THICKNESS-SHEAR VIBRATIONS OF QUARTZ PLATE WITH NONLINEAR COUPLING TO EXTENSION

We study electrically forced nonlinear thickness-shear vibrations of a quartz plate resonator with relatively large amplitude. It is shown that thickness-shear is nonlinearly coupled to extension due to the well-known Poynting effect in nonlinear elasticity. This coupling is relatively strong when the resonant frequency of the extensional mode is about twice the resonant frequency of the thickness-shear mode. This happens when the plate length/thickness ratio assumes certain values. With this nonlinear coupling, the thickness-shear motion is no longer sinusoidal. Coupling to extension also affects energy trapping which is related to device mounting. When damping is 0.01, nonlinear coupling causes a frequency shift of the order of 10^-6 which is not insignificant,and an amplitude change of the order of 10^-8. The effects are expected to be stronger under real damping of 10^-5 or larger. To avoid nonlinear coupling to extension, certain values of the aspect ratio of the plate should be avoided.     

Cloning,Expression, Purification,and Characterization of β-Galactosidase from Bifidobacterium longum and Bifidobacterium pseudocatenulatum

Expression and purification of β-galactosidases derived from Bifidobacterium provide a new resource for efficient lactose hydrolysis and lactose intolerance alleviation. Here, we cloned and expressed two β-galactosidases derived from Bifidobacterium. The optimal pH for BLGLB1 was 5.5, and the optimal temperature was 45 °C, at which the enzyme activity of BLGLB1 was higher than that of commercial enzyme E (300 ± 3.6 U/mg) under its optimal conditions, reaching 2200 ± 15 U/mg. The optimal pH and temperature for BPGLB1 were 6.0 and 45 °C, respectively, and the enzyme activity (0.58 ± 0.03 U/mg) under optimum conditions was significantly lower than that of BLGLB1. The structures of the two β-galactosidase were similar, with all known key sites conserved. When o-nitrophenyl-β-D-galactoside (oNPG) was used as an enzyme reaction substrate, the maximum reaction velocity (V_max) for BLGLB1 and BPGLB1 was 3700 ± 100 U/mg and 1.1 ± 0.1 U/mg, respectively. The kinetic constant (K_m) of BLGLB1 and BPGLB1 was 1.9 ± 0.1 and 1.3 ± 0.3 mmol/L, respectively. The respective catalytic constant (k_cat) of BLGLB1 and BPGLB1 was 1700 ± 40 s⁻¹ and 0.5 ± 0.02 s⁻¹, respectively; the respective k_cat/K_m value of BLGLB1 and BPGLB1 was 870 L/(mmol∙s) and 0.36 L/(mmol∙s), respectively. The K_m, k_cat and V_max values of BLGLB1 were superior to those of earlier reported β-galactosidase derived from Bifidobacterium. Overall, BLGLB1 has potential application in the food industry.     

水杨酸甲酯在β-环糊精水溶液中的双重荧光光谱

研究了β-环糊精(β-CD)及其衍生物甲基-β-环糊精(M-β-CD)、羟丙基-β-环糊精(HP-β-CD)对水杨酸甲酯(MS)双重荧光光谱的影响,并将其与MS在不同溶剂中的荧光光谱进行对比。结果表明,MS的双重荧光与所处微环境的氢键性质密切相关,β-CD取代基的大小会导致空腔口处的极性和空间位阻不同,相应改变了分子间氢键相互作用,当MS分子进入β-CDs空腔时会引起其基态互变异构体之间平衡的移动,从而导致光谱的变化。包合物稳定常数测定表明,三种β-CDs对MS包合能力的大小为M-β-CD>HP-β-CD>β-CD。     

一类厄尔尼诺/拉尼娜-南方涛动海-气振子的奇摄动解

厄尔尼诺/拉尼娜-南方涛动是涉及赤道太平洋中的一个海-气交互的年际现象.本文的目的是建立一类海-气振子模型的非线性奇摄动问题的渐近求解方法.并在一类海-气振子模型的基础上,借用奇摄动方法研究了对应问题的近似解.由奇摄动方法得到的结果分析厄尔尼诺/拉尼娜-南方涛动海-气振子模型的赤道太平洋的海表温度异常和气-海振子的温度深度异常.     

Theoretical description of improving measurement accuracy for incoherence Mie Doppler wind lidar

For the nonlinearity of Fabry-Perot interferometer(FPI) transmission spectrum,the measurement uncertainty of incoherent Mie Doppler wind lidar based on it increases evidently with the increase of backscattering signal Doppler shift.A method of repeating the use of the approximate linear part of FPI transmission spectra for reducing the high uncertainty of a big Doppler shift is proposed.One of the ways of realizing this method is discussed in detail,in which the characteristics of FPI transmission spectrum changing with thickness and incident angle are utilized simultaneously.Under different atmosphere conditions,it has been proved theoretically that the range of measurement uncertainty drops to one-sixth while its minimum has no serious change.This method can be used not only to guide the new system design,but also as a new working way for the fabricated system.     

Spectral Properties and Solubilization Location of 2'-Ethylhexyl 4-(N,N-Dimethylamino)benzoate in Micelles

在阳离子、非离子和阴离子表面活性剂胶束溶液中,研究了4-(N,N-二甲氨基)苯甲酸2'-乙基己基酯(EHDMAB)的双重荧光和紫外吸收．当EHDMAB增溶在不同的胶束溶液中,紫外吸收增强,在离子型胶束溶液中,可观察到具有较长波长的EHDMAB分子内扭转电荷转移(TICT)荧光,相反,在非离子型胶束溶液中,可观察到具有较短波长TICT荧光,特别是位于阳离子胶束Stern层中的吡啶阳离子可强烈猝灭EHDMAB分子的双重荧光,所吸收的紫外辐射主要通过TICT荧光和非辐射去活化衰减．按照EHDMAB分子TICT荧光在有机溶剂中的极性依赖性,EHDMAB分子的4-(N,N-二甲氨基)在离子型胶束和非离子型胶束中处于不同的极性环境;根据EHDMAB和表面活性剂分子的结构和大小分析,EHDMAB分子的4-(N,N-二甲氨基)应朝向胶束的极性头基团,而2'-乙基己基链则朝向疏水性的胶束内核．动态荧光猝灭测量为EHDMAB分子在不同胶束中的位置进一步提供了佐证．