Torsion-rotation far-infrared spectrum of O-18 methanol

High-resolution Fourier transform spectra have been recorded from 15–470 cm^–1 for the far-infrared trosion-rotation band of O-18 methanol in the vibrational ground state. So far, 57 subbands have been assigned in the 15–220 cm^–1 region for a wide range of rotational and torsional states, and their J-independent origins have been determined to an estimated accuracy of ±0.01 cm^–1. The observed origins were found to deviate in many cases by several tenths of a cm^–1 from the values calculated with the previous molecular parameters. Together with 4 known microwave origins, the new data have been fitted to a model torsion-rotation Hamiltonian in order to refine the set ofb-type molecular constants for the ground state. With the new parameter set, the experimental subband origins are reproduced with an rms error of ±0.02 cm^–1, representing a substantial improvement over the earlier situation. The spectroscopic results have also been of great assistance with our assignments of optically-pumped FIR laser emission in CH₃ ¹⁸OH, in providing FIR data for checking the identification of the IR-pump/FIR-laser transition systems through combination loop relations.     

聚氨酯高聚物注浆材料剪切测试与有限元模拟1)

通过扭转试验对高聚物注浆材料剪切性能进行试验研究,并在扫描电子显微镜(scanning electron microscope, SEM) 下观测了试件断面处胞体形状破坏特征,在此基础上通过有限元数值模拟,对其剪切变形力学响应特征及剪应力分布规律进行了研究。结果表明：密度对高聚物材料的剪切强度及剪切模量影响显著,且随着高聚物材料密度的增加,其剪切强度和剪切模量被显著提升;高聚物材料胞体分布遵循能量最低原理,密度越大,胞体表面积越小,表面能越小,体系越稳定;面心立方体堆砌模型可以较好模拟材料剪切变形行为,且密度越大,拟合效果越好。     

Force‐field parameters of the Ψ and Φ around glycosidic bonds to oxygen and sulfur atoms

The Ψ and Φ torsion angles around glycosidic bonds in a glycoside chain are the most important determinants of the conformation of a glycoside chain. We determined force‐field parameters for Ψ and Φ torsion angles around a glycosidic bond bridged by a sulfur atom, as well as a bond bridged by an oxygen atom as a preparation for the next study, i.e., molecular dynamics free energy calculations for protein‐sugar and protein‐inhibitor complexes. First, we extracted the Ψ or Φ torsion energy component from a quantum mechanics (QM) total energy by subtracting all the molecular mechanics (MM) force‐field components except for the Ψ or Φ torsion angle. The Ψ and Φ energy components extracted (hereafter called “the remaining energy components”) were calculated for simple sugar models and plotted as functions of the Ψ and Φ angles. The remaining energy component curves of Ψ and Φ were well represented by the torsion force‐field functions consisting of four and three cosine functions, respectively. To confirm the reliability of the force‐field parameters and to confirm its compatibility with other force‐fields, we calculated adiabatic potential curves as functions of Ψ and Φ for the model glycosides by adopting the Ψ and Φ force‐field parameters obtained and by energetically optimizing other degrees of freedom. The MM potential energy curves obtained for Ψ and Φ well represented the QM adiabatic curves and also these curves' differences with regard to the glycosidic oxygen and sulfur atoms. Our Ψ and Φ force‐fields of glycosidic oxygen gave MM potential energy curves that more closely represented the respective QM curves than did those of the recently developed GLYCAM force‐field. © 2009 Wiley Periodicals, Inc., J Comput Chem, 2009     

钢桁腹式混凝土组合箱梁的扭转效应分析

结合钢桁腹式混凝土组合箱梁的结构特点,基于薄壁箱梁扭转理论,推导出组合箱梁闭口断面的混凝土顶底板和换算钢腹板的扭转翘曲应力表达式,进而推导出组合箱梁约束扭转控制微分方程;利用初参数法求解微分方程,并分析出翘曲双力矩以及扭转翘曲正应力随梁跨的变化规律.通过有限元模拟分析,将有限元值和理论值进行比较,结果吻合良好.研究表明...     

Shear deformation effect in plates stiffened by parallel beams

In this paper a general solution for the analysis of shear deformable stiffened plates subjected to arbitrary loading is presented. According to the proposed model, the arbitrarily placed parallel stiffening beams of arbitrary doubly symmetric cross section are isolated from the plate by sections in the lower outer surface of the plate, taking into account the arising tractions in all directions at the fictitious interfaces. These tractions are integrated with respect to each half of the interface width resulting two interface lines, along which the loading of the beams as well as the additional loading of the plate is defined. Their unknown distribution is established by applying continuity conditions in all directions at the interfaces. The utilization of two interface lines for each beam enables the nonuniform distribution of the interface transverse shear forces and the nonuniform torsional response of the beams to be taken into account. The analysis of both the plate and the beams is accomplished on their deformed shape taking into account second-order effects. The analysis of the plate is based on Reissner’s theory, which may be considered as the standard thick plate theory with which all others are compared, while the analysis of the beams is performed employing the linearized second order theory taking into account shear deformation effect. Six boundary value problems are formulated and solved using the analog equation method (AEM), a BEM based method. The solution of the aforementioned plate and beam problems, which are nonlinearly coupled, is achieved using iterative numerical methods. The adopted model permits the evaluation of the shear forces at the interfaces in both directions, the knowledge of which is very important in the design of prefabricated ribbed plates. The effectiveness, the range of applications of the proposed method and the influence of shear deformation effect are illustrated by working out numerical examples with great practical interest.     

Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides

Based on the AMBER polarizable model (ff02), we have re-optimized the parameters related to the main-chain (Phi, Psi) torsion angles by fitting to the Boltzmann-weighted average quantum mechanical (QM) energies of the important regions (i.e., beta, P(II), alpha(R), and alpha(L) regions). Following the naming convention of the AMBER force field series, this release will be called ff02pol.rl The force field has been assessed both by energetic comparison against the QM data and by the replica exchange molecular dynamics simulations of short alanine peptides in water. For Ace-Ala-Nme, the simulated populations in the beta, P(II) and alpha(R) regions were approximately 30, 43, and 26%, respectively. For Ace-(Ala)(7)-Nme, the populations in these three regions were approximately 24, 49, and 26%. Both were in qualitative agreement with the NMR and CD experimental conclusions. In comparison with the previous force field, ff02pol.rl demonstrated good balance among these three important regions. The optimized torsion parameters, together with those in ff02, allow us to carry out simulations on proteins and peptides with the consideration of polarization.     

Environment‐Sensitive Behavior of DCNP in Solvents with Different Viscosity,Polarity and Proticity

A pyrazoline derivative, 3‐(1,1‐dicyanoethenyl)‐1‐phenyl‐4,5‐dihydro‐1H‐pyrazole (DCNP), is studied by using optical spectroscopy methods in several solvents at room and at low temperatures. The DCNP molecule reveals a complex photophysics behavior, which is sensitive to solvent polarity, proticity, temperature and viscosity and arises from the presence of two rotational degrees of freedom of the dicyanovinyl group—the torsion around the double C=C bond and the s‐trans–s‐cis isomerization around the single C?C bond—that differently behave in various environmental conditions. The fluorescence yield of a few percent and sub‐nanosecond decay times observed at room temperature make the compound useful for optical studies of liquid environments. The proticity of polar solvents can be detected with two‐exponential fluorescence decays. At low temperatures, DCNP can be used as solvent viscosity or temperature fluorescent sensor.     

Sasakian流形上的Schur引理

根据截面曲率给出维数≥5的Sasakian流形是Sasakian空间形式的一个充分必要条件,它是Schur引理的延伸.