Mathematical Relationships Between Bond-Bending Force Fields

Molecular mechanics softwares adopt various set of force field functions. In some cases, reliable data from one set of force field parameters cannot be used in a software that adopts another set of force field. Using mathematical approach, exact relationships between parameters from three bond-bending force fields, namely the (i) harmonic cosine angle, (ii) polynomial series, and (iii) Fourier series, are herein developed. Parameters from these three potential functions are further related to the approximate form, the harmonic angle function, which is valid for small change in chemical bond angle.     

Analogue of Aharonov-Bohm effect in spin gauge theory

We predict the possibility of observing analogue of the Aharonov-Bohm effect due to long range interaction between spins originating in the framework of spin gauge theory developed earlier. The effect is predicted for both electrons (fermions) and photons. Appropriate experimental set-ups are suggested.     

Dirac particle in a plane wave field and the semi‐classical approximation

In this paper we investigate the influence of photon represented by plane wave field on Dirac particle in the context of path integral approach given by Fradkin and Gitman formalism. In our case, although the action relative to Dirac particle in plane wave field seems to be non quadratic, the result obtained by semi‐classical approach is the same as that found by an exact calculation. Hence; when we add the plane wave field to any quadratic actions related to Fradkin and Gitman approach, the total action behaves like quadratic.     

关于拟Einstein场方程

In this paper some properties of a symmetric tensor field T(X, Y) = g(A(X), Y) on a Riemannian manifold (M,g) without boundary which satisfies the quasi-Einstein equation Rij-S/2gij=Tij+bξiξj are given. The necessary and sufficient conditions for this tensor to satisfy the quasi-Einstein equation are also obtained.     

Large Deviation Approach to the Randomly Forced Navier--Stokes Equation

The random forced Navier--Stokes equation can be obtained as a variational problem of a proper action. By virtue of incompressibility, the integration over transverse components of the fields allows to cast the action in the form of a large deviation functional. Since the hydrodynamic operator is nonlinear, the functional integral yielding the statistics of fluctuations can be practically computed by linearizing around a physical solution of the hydrodynamic equation. We show that this procedure yields the dimensional scaling predicted by K41 theory at the lowest perturbative order, where the perturbation parameter is the inverse Reynolds number. Moreover, an explicit expression of the prefactor of the scaling law is obtained.     

对于自共振激光加速器中轴向场问题的讨论

从洛仑兹力方程的旋量形式出发，讨论了电磁场中电荷运动的轴向电场和轴向磁场问题以及平面波的脉冲和Larmor功率。这些问题是研究自共振激光加速器的基础。From the spinorial form of the Lorentz force equation, the problems about axial electric field and axial magnetic field of charge motion in electromagnetic fields, as well as plane wave pulse and Larmor power have been discussed in this paper. These problems are the foundation of studying the autoresonance laser accelerator (ALA).     

强外电场作用下二甲基硅酮的分子结构和激发态

采用密度泛函(DFT)方法B3P86在6 311++G(d,p)基组水平上优化得到了分子轴方向不同电偶极 场(-0.04～0.04a.u.)作用下,二甲基硅酮的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下 用同样的基组采用杂化CIS DFT方法(CIS B3P86)研究了同样外电场条件下对二甲基硅酮的激发能和振子强度 的影响.计算结果表明,分子几何构型与电场大小和方向呈现强烈的依赖,正向电场下基态偶极矩随电场强度线 性增加,分子总能量降低,当反向电场大于0.03a.u.时,偶极距方向改变,总能量增加;激发能随电场增加急剧减 小,且对电场方向的依赖呈现出不对称性,满足Grozema关系.电场对振子强度的影响比较复杂,但仍满足跃迁选 择定则.     

13C CP MAS NMR of halogenated (Cl,Br, I) pharmaceuticals at ultrahigh magnetic fields

This work reports significantly improved spectral resolution of ¹³C CP MAS NMR spectra of chlorinated, brominated and iodinated solid organic compounds when such spectra are recorded at ultrahigh magnetic field strengths. The cause of this is the residual dipolar coupling between carbon atoms and quadrupolar halogen nuclides (chlorine‐35/37, bromine‐79/81 or iodine‐127), an effect inversely proportional to the magnetic field strength which declines in importance markedly at 21.1 T as compared to lower fields. In favorable cases, the fine structure observed can be used for spectral assignment, e.g. for Cl‐substituted aromatics where the substituted carbon as well as the ortho‐carbons show distinct doublets. The experimental results presented are supported by theoretical modeling and calculations. The improved spectral resolution in the studied systems and similar halogenated materials will be of particular interest and importance for polymorph identification, drug discovery and quality control in the pharmaceutical industry. Copyright © 2009 John Wiley & Sons, Ltd.     

Field‐effect transistors based on PPV derivatives as a semiconducting layer

A series of modified thiophene groups containing PPV‐based semiconducting materials, poly[(2,5‐bis(octyloxy)‐1,4‐phenylenevinylene)‐alt‐(2,2′bithienylenevinylene)] ( PPBT ), poly[(2,5‐bis(octyloxy)‐1,4‐phenylenevinylene)‐alt‐(5,5‐thiostilylenevinylene)] ( PPTVT ), have been synthesized through a Horner coupling reaction. From the FTIR and ¹H NMR spectroscopy, the configuration of the vinylene groups in the polymers was all trans (E) geometry. The weight‐average molecular weights (M_w) of PPBT and PPTVT were found to be 11,700 and 11,800, with polydispersity indices of 2.51 and 2.53, respectively. PPBT and PPTVT thin films exhibit UV–visible absorption maxima at 538 and 558 nm, respectively, and the strong absorption shoulder peaks at 578 and 602 nm, respectively. Solution processed field‐effect transistors (FET) fabricated using all the polymers showed p‐type OTFT characteristics. The field‐effect mobility of the PPTVT was obtained up to 2.3 × 10^?3 cm² V^?1 s^?1, an on/off ratio of 1.0 × 10⁵ with ambient air stability. Studies of the atomic force microscopy (AFM) and X‐ray diffraction (XRD) analysis of the polymer thin films revealed that all the polymers were amorphous structure. The greater planarity and rigidity of PPTVT compared to PPBT results in elongation of conjugation length and better π–π stacking of polymer chains in amorphous region, which leads to improved FET performance. © 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 47: 111–120, 2009