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1.
Renny Mathew Karolina A. Uchman Lydia Gkoura Chris J. Pickard Maria Baias 《Magnetic resonance in chemistry : MRC》2020,58(11):1018-1025
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. 相似文献
2.
Mourad Kainane Mezadek Mohamed Kainane Mezadek Michael Reissig 《Mathematical Methods in the Applied Sciences》2020,43(6):3117-3147
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. 相似文献
3.
在离子波纹摆动器中,改变电子束的入射方向,保证了离子波纹场的纵向分量为零,从而消除了纵向电场对离子波纹激光的不利影响。给出了束电子的运动轨迹,运用Madey定理计算了小振幅条件下该离子波纹激光的小信号增益。 相似文献
4.
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. 相似文献
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We consider the plane-strain buckling of a cylindrical shellof arbitrary thickness which is made of a Varga material andis subjected to an external hydrostatic pressure on its outersurface. The WKB method is used to solve the eigenvalue problemthat results from the linear bifurcation analysis. We show thatthe circular cross-section buckles into a non-circular shapeat a value of µ1 which depends on A1/A2 and a mode number,where A1 and A2 are the undeformed inner and outer radii, andµ1 is the ratio of the deformed inner radius to A1. Inthe large mode number limit, we find that the dependence ofµ1 on A1/A2 has a boundary layer structure: it is constantover almost the entire region of 0 < A1/A2 < 1 and decreasessharply from this constant value to unity as A1/A2 tends tounity. Our asymptotic results for A1 1 = O(1) and A1 1 = O(1/n) are shown to agree with the numerical resultsobtained by using the compound matrix method. 相似文献
8.
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. 相似文献
9.
M. Akbari A. Behzadmehr F. Shahraki 《International Journal of Heat and Fluid Flow》2008,29(2):545-556
Fully developed laminar mixed convection of a nanofluid consists of water and Al2O3 in horizontal and inclined tubes has been studied numerically. Three-dimensional elliptic governing equations have been solved to investigate the flow behaviors over a wide range of the Grashof and Reynolds numbers. Comparisons with previously published experimental and numerical works on mixed convection in a horizontal and inclined tube are performed and good agreements between the results are observed. Effects of nanoparticles concentration and tube inclinations on the hydrodynamics and thermal parameters are presented and discussed. It is shown that the nanoparticles concentration does not have significant effects on the hydrodynamics parameters. Heat transfer coefficient increases by 15% at 4 Vol.% Al2O3. Skin friction coefficient continually increases with the tube inclination, but the heat transfer coefficient reaches a maximum at the inclination angle of 45°. 相似文献
10.
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. 相似文献