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.     

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.     

动态激光衍射法测量细丝直径

基于夫琅禾费衍射理论和巴比涅互补原理,提出了利用激光衍射对细丝直径进行动态测量的方法.该方法具有测量精度高、速度快、非接触、使用方便且易于微机联接实现自动化测量等优点.     

直径对脉冲爆震发动机性能的影响

本文通过实验研究了脉冲爆震发动机的直径对其性能的影响．实验结果表明；当爆震室的直径增大时，爆震波压力波形相似，平均峰值压力比较接近，且比冲基本保持不变，而推力则随爆震室直径的增大而增大。实验曲线表明爆震室内的流动具有自相似性，从而为建立尺寸律提供了实验依据．本文中比冲和平均推力是利用摆动原理测量的，并与由作用在推力壁上的压力计算得出的比冲和平均推力的理论值和实验值进行了比较，结果基本吻合，说明该测量方法可行．     

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.     

用毛细管测量纯水表面张力系数的误差讨论

通过用毛细管测量纯水表面张力系数实验，得到管内径d与接触角θ的相对误差之间的关系曲线，由此说明实验测得的表面张力系数α和理论公式相比呈现一定的偏差，并简单地讨论了实验的理想状态与实际情况的差别．     

高功率激光驱动器中小尺度自聚焦和噪声模型

 建立了一套线性的近似分析方法，研究高功率激光驱动器中强激光传输的小尺度自聚焦效应和相位噪声对光束传输和光束质量的影响，给出了系统噪声强度、B积分值与光束近场调制对比度之间的定量关系。研究表明,为保证输出光束质量，即近场调制对比度小于给定值，系统内的噪声强度必须符合一定的谱分布。     

On parabolic equations with a small parameter

A singularly perturbed parabolic equation with a nonlinear right-hand side of a special form is examined. A numerical analytical study of such equations is performed.