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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.
Dr. Si-Yong Qin Yan Jiang Dr. Han Sun Han Liu Prof. Ai-Qing Zhang Prof. Xinxiang Lei 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(39):17245-17251
Residual dipolar coupling (RDC), a robust anisotropic NMR parameter for structural elucidation of organic molecules, is only accessible in an anisotropic environment. Herein, we introduce a novel alignment medium based on the molecular self-assembly of oligopeptide amphiphile (OPA). This medium is compatible with different intermediate and polar solvent systems, such as CD3OD, [D6]DMSO, and D2O. The preparation of the OPA-based medium is simple and rapid, while only very weak background signals were observed from OPAs. Furthermore, we show that the purity of OPA has only a minor influence on the quality of the RDC data. These advantages allow RDC measurements of organic molecules with different polarities and solubilities with high efficiency and accuracy. 相似文献
3.
4.
Second-order random wave solutions for interfacial internal waves in N-layer density-stratified fluid
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This paper studies the random internal wave equations describing the density interface displacements and the velocity potentials of N-layer stratified fluid contained between two rigid walls at the top and bottom. The density interface displacements and the velocity potentials were solved to the second-order by an expansion approach used by Longuet-Higgins (1963) and Dean (1979) in the study of random surface waves and by Song (2004) in the study of second- order random wave solutions for internal waves in a two-layer fluid. The obtained results indicate that the first-order solutions are a linear superposition of many wave components with different amplitudes, wave numbers and frequencies, and that the amplitudes of first-order wave components with the same wave numbers and frequencies between the adjacent density interfaces are modulated by each other. They also show that the second-order solutions consist of two parts: the first one is the first-order solutions, and the second one is the solutions of the second-order asymptotic equations, which describe the second-order nonlinear modification and the second-order wave-wave interactions not only among the wave components on same density interfaces but also among the wave components between the adjacent density interfaces. Both the first-order and second-order solutions depend on the density and depth of each layer. It is also deduced that the results of the present work include those derived by Song (2004) for second-order random wave solutions for internal waves in a two-layer fluid as a particular case. 相似文献
5.
Jong Uhn Kim 《Transactions of the American Mathematical Society》2002,354(3):1117-1135
In this paper we discuss an initial-boundary value problem for a stochastic nonlinear equation arising in one-dimensional viscoelasticity. We propose to use a new direct method to obtain a solution. This method is expected to be applicable to a broad class of nonlinear stochastic partial differential equations.
6.
T. Temesvári C. De Dominicis I.R. Pimentel 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,25(3):361-372
Symmetry considerations and a direct, Hubbard-Stratonovich type, derivation are used to construct a replica field-theory relevant
to the study of the spin glass transition of short range models in a magnetic field. A mean-field treatment reveals that two
different types of transitions exist, whenever the replica number n is kept larger than zero. The Sherrington-Kirkpatrick critical point in zero magnetic field between the paramagnet and replica
magnet (a replica symmetric phase with a nonzero spin glass order parameter) separates from the de Almeida-Thouless line,
along which replica symmetry breaking occurs. We argue that for studying the de Almeida-Thouless transition around the upper
critical dimension d = 6, it is necessary to use the generic cubic model with all the three bare masses and eight cubic couplings. The critical
role n may play is also emphasized. To make perturbative calculations feasible, a new representation of the cubic interaction is
introduced. To illustrate the method, we compute the masses in one-loop order. Some technical details and a list of vertex
rules are presented to help future renormalisation-group calculations.
Received 9 October 2001 相似文献
7.
We analyze diffusion from a periodic array of hemispherical droplets through a membrane. We find that the multiple sources do not interact strongly, even when the droplets are closely spaced, so that the flux through the membrane appears nearly additive. 相似文献
8.
给出2005年全国部分高校研究生数学建模竞赛D题的研究背景,对参赛论文作了简要评注,并提供了一种参考解答. 相似文献
9.
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
10.
通过数值模拟的方法,对高斯孤子在对数型饱和非线性介质中的相互作用进行了研究,考查了两光束间的相对振幅和相对相位对其相互作用的影响。结果表明:高斯孤子之间的相互作用敏感地依赖于两光束间的相对振幅和相对相位。在不同的振幅差异范围内,光束间的主要作用交替地表现为相互排斥和相互吸引,并由于高斯孤子的不稳定性,导致了光束在碰撞后以一种尺寸周期性变化的呼吸模式传输。随着相对相位的增大,两光束间始终持续地表现出强烈的排斥作用,直到相对相位增加到一个2π周期之后。而且碰撞之后,光束也都以呼吸模式进行传输,其分离的角度越大,呼吸就越明显。 相似文献