Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Semilinear wave models with friction and viscoelastic damping

In this paper, we study the global (in time) existence of small data solutions to the Cauchy problem for the semilinear wave equation with friction, viscoelastic damping, and a power nonlinearity. We are interested in the connection between regularity assumptions for the data and the admissible range of exponents p in the power nonlinearity.     

半导体激光器光束准直系统的功率耦合效率

在长距离无线光通信中，接收点光功率密度与光束发散角平方呈反比关系，为了获得小的发散角和大的功率耦合效率，要求准直系统有较大的数值孔径(NA)，但数值孔径过大会增加像差，因此合理设计功率耦合效率与准直系统的数值孔径就非常重要。该文对半导体激光器光束准直系统中功率耦合效率进行了研究，给出了半导体激光器光束功率耦合效率与k(孔径半径与孔径处等效光束半径之比)的关系表达式，并结合激光器光束准直系统，给出了半导体激光器光束功率耦合效率与准直系统数值孔径的关系表达式。该研究结论对于半导体激光器光束准直系统设计具有参考作用。     

Inequalities for the Moments and Distribution of the Ladder Height of a Random Walk

We obtain upper bounds for the tail distribution of the first nonnegative sum of a random walk and for the moments of the overshoot over an arbitrary nonnegative level if the expectation of jumps is positive and close to zero. In addition, we find an estimate for the expectation of the first ladder epoch.     

改善光纤倒像器的对比度传递特性

光纤倒像器是一种特殊类型的光纤板，可将传递图像直接倒转180°并应用于像增强器。由于光纤倒像器的特殊结构，造成光纤随着距扭转轴心的距离增加，数值孔径和光通量逐渐下降。相对于光纤板，光纤倒像器在透过率和对比度传递特性上均有一定程度的下降。通过改进玻璃系统，在一定程度上降低芯皮玻璃间离子扩散和相互渗透的程度，可提高光纤倒像器的实际数值孔径；通过调节EMA吸收量，既能满足像增强器对光纤倒像器荧光屏透过率的要求，又能保证最大程度地吸收光纤中逸出的杂散光，提高对比度。选择合理的芯皮比，不仅可弥补因扭转拉伸造成的皮层厚度减薄，还可进一步增加皮层厚度，抑制光从光纤中逸出。通过以上改进，可改善光纤倒像器的对比度传递特性。     

大口径宽视场双波段扫描红外相机光学设计

通过分析计算,设计了一种大口径宽视场折射式红外相机光学系统。该系统设计用于超长线阵扫描红外相机的地面演示成像,它能同时对短波2μm—3μm、中波3μm—4.5μm双波段成像,且同时具有24°的大视场和150mm的宽口径,成像质量接近衍射极限。该系统在航天遥感领域应用广泛。     

Propagation of the Hermite–Gaussian beams through misaligned optical system with a circular aperture

By means of expanding a hard-edged aperture into a finite sum of complex Gaussian functions, the approximate analytical formula of one kind of higher-order Gaussian beams called the Hermite–Gaussian beams (HGBs) passing through circular apertured and misaligned optical system is obtained in this paper. The result provides more convenience for studying its propagation than the usual way by using diffraction integral directly. Some numerical simulations are also given for illustrating the propagation properties of the HGBs through the circular apertured optical systems.     

Transport of Neutrally Buoyant and Dense Variably Sized Colloids in a Two-Dimensional Fracture with Anisotropic Aperture

The transport of monodisperse as well as polydisperse colloid suspensions in a two-dimensional, water saturated fracture with spatially variable and anisotropic aperture is investigated with a particle tracking model. Both neutrally buoyant and dense colloid suspensions are considered. Although flow and transport in fractured subsurface formations have been studied extensively by numerous investigators, the transport of dense, polydisperse colloid suspensions in a fracture with spatially variable and anisotropic aperture has not been previously explored. Simulated snapshots and breakthrough curves of ensemble averages of several realizations of a log-normally distributed aperture field show that polydisperse colloids exhibit greater spreading than monodisperse colloids, and dense colloids show greater retardation than neutrally buoyant colloids. Moreover, it is demonstrated that aperture anisotropy oriented along the flow direction substantially increases colloid spreading; whereas, aperture anisotropy oriented transverse to the flow direction retards colloid movement.     

Asymptotic expansions for eigenvalues in the presence of small inhomogeneities

We provide a rigorous derivation of an asymptotic formula for perturbations in the eigenvalues caused by the presence of a finite number of inhomogeneities of small diameter with conductivity different from the background conductivity. Copyright © 2003 John Wiley & Sons, Ltd.