Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

The interactions of rare gas atoms (Rg = Ar, Kr, and Xe) with small neutral and cationic silver clusters have been investigated by density functional methods and the effect of these weak interactions on the resonance Raman spectra of the complexes has been evaluated. The resonance Raman technique that depends on the properties of ground and excited state, seems deeply sensitive to the weak rare gas–metal cluster interactions, and the use of inert gases has been proven to be an excellent approach to recognize the ability of this technique to detect extremely weak interactions. In this work, for , and complexes the IR, normal and resonance Raman spectra have been calculated and the effect of rare gas–cluster stretching vibration ( ) on the pattern and the relative intensities of different spectra have been investigated. The resonance Raman spectra for the weakly interacted complexes (with the interaction energies less than ?2.0 kcal/mol) exhibit the vibration with the detectable intensity that its intensity increases by going from Ag₆–Ar to Ag₆–Xe complex. Moreover, the resonance Raman spectra (based on the excited state gradient approximation) for high intensity nearly degenerate excited states, proved the effect of accumulation of the excited state charge density on the relative intensity of vibration.     

Characterization of the Self-Assembly of Glutathione Stabilized Cadmium Selenide–Zinc Sulfide Quantum Dots with a Cyanine5-Labeled Peptide by Capillary Electrophoresis and Fluorescence

Capillary electrophoresis with fluorescence detection was used to characterize the self-assembly of cadmium selenide–zinc sulfide quantum dots and a cyanine5-labeled peptide (cyanine5-EAAAAAHHHHHH). The self-assembly was driven by metal-affinity forces to allow characterization by Förster resonance energy transfer. The Förster resonance energy transfer signal increased with the ratio of cyanine5-EAAAAAHHHHHH to quantum dots and reached a plateau at a ratio of 32:1. This method illustrates the application of quantum dot-based bioanalysis.     

Theoretical approaches for predicting the color of rigid dyes in solution

Aiming at developing an affordable and easily implementable computational protocol for routine prediction of spectral properties of rigid molecular dyes, density functional theory, and time‐dependent density functional theory were used in conjunction with a vibronic coupling scheme for band shape estimate. To predict the perceived color of molecules in solution, a model has been setup linking the UV‐vis spectra predicted at ab initio level to the L *a *b * colorimetric parameters. The results show that a mixed protocol, implying the use of a global hybrid functional for the prediction of adiabatic energy differences and a range separated hybrid for the prediction of potential energy curvature, allows perceived colors to be quantitatively predicted, as demonstrated by the comparison of L *a *b * colorimetric parameters obtained from computed and experimental spectra. © 2017 Wiley Periodicals, Inc.     

Slc11a2第六跨膜区在十二烷基磷酰胆碱胶束中的结构

采用圆二色谱和核磁共振波谱研究了Slc11a2第六跨膜区在十二烷基磷酰胆碱(DPC)膜模拟环境中的结构和定位.结果表明,Slc11a2第六跨膜区在DPC胶束中N端和C端各形成一小段α螺旋,两段螺旋中间通过高度灵活的区域连接,整个肽插入到DPC胶束中.H267A突变使螺旋长度变长,H272A突变使螺旋长度略有变短,突变后结构的变化可能和蛋白功能缺失相关.     

Two-to-one resonant multi-modal dynamics of horizontal/inclined cables. Part II: Internal resonance activation,reduced-order models and nonlinear normal modes

Resonant multi-modal dynamics due to planar 2:1 internal resonances in the non-linear, finite-amplitude, free vibrations of horizontal/inclined cables are parametrically investigated based on the second-order multiple scales solution in Part I [1] (in press). The already validated kinematically non-condensed cable model accounts for the effects of both non-linear dynamic extensibility and system asymmetry due to inclined sagged configurations. Actual activation of 2:1 resonances is discussed, enlightening on a remarkable qualitative difference of horizontal/inclined cables as regards non-linear orthogonality properties of normal modes. Based on the analysis of modal contribution and solution convergence of various resonant cables, hints are obtained on proper reduced-order model selections from the asymptotic solution accounting for higher-order effects of quadratic nonlinearities. The dependence of resonant dynamics on coupled vibration amplitudes, and the significant effects of cable sag, inclination and extensibility on system non-linear behavior are highlighted, along with meaningful contributions of longitudinal dynamics. The spatio-temporal variation of non-linear dynamic configurations and dynamic tensions associated with 2:1 resonant non-linear normal modes is illustrated. Overall, the analytical predictions are validated by finite difference-based numerical investigations of the original partial-differential equations of motion.     

含三次耦合项的两自由度Duffing系统的共振及混沌行为

研究了一类含三次耦合项的两自由度Duffing系统的动力学行为。首先应用多尺度方法近似求解系统的一阶稳态响应。通过讨论系统的主共振和1∶1内共振,分析了三次耦合项对系统响应的影响。随后研究系统随外加周期力强度变化的分岔过程,发现除了常见的倍周期分岔通向混沌外,还存在一种直接由周期运动进入混沌的突发路径。结合对系统的最大Lyapunov指数,相轨图及Poincar啨映射的分析验证了上述结论。     

STATISTIC MODELING OF THE CREEP BEHAVIOR OF METAL MATRIX COMPOSITES BASED ON FINITE ELEMENT ANALYSIS

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气泡振动的非线性耦合模型

我们推广了Longuet-Higgins关于各向同性气泡的非各向同性模式激发的二阶理论。着重注意“呼吸”模式和“变形”模式之间的相互作用,两个模式之间的能量交换足够强,以致于两个模式有同量级的振幅。文中指出:模式耦合的方程组类似于其他物理领域(如非线性光学、水波)所研究的方程组,并讨论了二种特解,考虑了平衡点及其稳定性。     

Control of a Nonlinear System Using the Saturation Phenomenon

In this paper, a theoretical investigation of nonlinear vibrations of a 2 degrees of freedom system when subjected to saturation is studied. The method has been especially applied to a system that consists of a DC motor with a nonlinear controller and a harmonic forcing voltage. Approximate solutions are sought using the method of multiple scales. It is shown that the closed-loop system exhibits different response regimes. The nature and stability of these regimes are studied and the stability boundaries are obtained. The effects of the initial conditions on the response of the system have also been investigated. Furthermore, the second-order solution is presented and the corresponding results are compared with those of the first-order solution. It is shown that by increasing the amplitude of the excitation voltage, the higher-order term in the solution becomes significant and causes a drift in the response. In order to verify the obtained theoretical results, they are compared with the corresponding numerical results. Good agreement between the two sets of results is observed.     

Special and extreme triple shock-wave configurations

Triple shock-wave configurations in steady supersonic flows of an inviscid perfect gas are considered. Triple configurations with special intensities of shock waves and extreme ratios of various flow parameters behind these configurations are determined. __________ Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 47, No. 4, pp. 39–53, July–August, 2006.