A posteriori error analysis of a quadratic finite volume method for nonlinear elliptic problems

In this article, we construct and analyze a residual-based a posteriori error estimator for a quadratic finite volume method (FVM) for solving nonlinear elliptic partial differential equations with homogeneous Dirichlet boundary conditions. We shall prove that the a posteriori error estimator yields the global upper and local lower bounds for the norm error of the FVM. So that the a posteriori error estimator is equivalent to the true error in a certain sense. Numerical experiments are performed to illustrate the theoretical results.     

Generalized Jacobi spectral Galerkin method for fractional pantograph differential equation

This work is concerned with the extension of the Jacobi spectral Galerkin method to a class of nonlinear fractional pantograph differential equations. First, the fractional differential equation is converted to a nonlinear Volterra integral equation with weakly singular kernel. Second, we analyze the existence and uniqueness of solutions for the obtained integral equation. Then, the Galerkin method is used for solving the equivalent integral equation. The error estimates for the proposed method are also investigated. Finally, illustrative examples are presented to confirm our theoretical analysis.     

A volatolomic approach using cerumen as biofluid to diagnose bovine intoxication by Stryphnodendron rotundifolium

An innovative volatolomic approach employs the detection of biomarkers present in cerumen (earwax) to identify cattle intoxication by Stryphnodendron rotundifolium Mart., Fabaceae (popularly known as barbatimão). S. rotundifolium is a poisonous plant with the toxic compound undefined and widely distributed throughout the Brazilian territory. Cerumen samples from cattle of two local Brazilian breeds (‘Curraleiro Pé-Duro’ and ‘Pantaneiro’) were collected during an experimental intoxication protocol and analyzed using headspace (HS)/GC–MS followed by multivariate analysis (genetic algorithm for a partial least squares, cluster analysis, and classification and regression trees). A total of 106 volatile organic metabolites were identified in the cerumen samples of bovines. The intoxication by S. rotundifolium influenced the cerumen volatolomic profile of the bovines throughout the intoxication protocol. In this way, it was possible to detect biomarkers for cattle intoxication. Among the biomarkers, 2-octyldecanol and 9-tetradecen-1-ol were able to discriminate all samples between intoxicated and nonintoxicated bovines. The cattle intoxication diagnosis by S. rotundifolium was accomplished by applying the cerumen analysis using HS/GC–MS, in an easy, accurate, and noninvasive way. Thus, the proposed bioanalytical chromatography protocol is a useful tool in veterinary applications to determine this kind of intoxication.     

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.     

一种新的岩石非线性黏弹塑性蠕变模型研究

为了克服传统元件组合模型不能描述岩石蠕变过程中非线性特征的缺陷，首先根据加速蠕变阶段的应变和应变率随蠕变时间急剧增大的特点，建立黏塑性应变与蠕变时间的指数函数关系并提出非线性黏塑性体．将该非线性黏塑性体与广义Burgers蠕变模型串联，建立可以描述岩石全蠕变过程的非线性黏弹塑性蠕变模型，根据叠加原理得到一维应力状态下的轴向蠕变方程．然后基于塑性力学理论指出岩石三维蠕变本构方程建立过程中的不足之处，并给出非线性黏弹塑性蠕变模型合理的三维蠕变方程．最后采用不同应力水平下砂岩轴向蠕变试验对模型合理性进行验证，结果表明：拟合曲线与试验曲线吻合度较高，所建蠕变模型能够很好地描述砂岩在不同应力水平下的蠕变变形规律，尤其对加速蠕变阶段的非线性特征描述效果很好，验证了模型的合理性．     

Complementarity between micro-micro and micro-macro entanglement in a Bose–Einstein condensate with two Rydberg impurities

We theoretically study complementarity between micro-micro and micro-macro entanglement in a Bose–Einstein condensate with two Rydberg impurities. We investigate quantum dynamics of micro-micro and micro-macro entanglement in the micro-macro system. It is found that strong micro-macro entanglement between Rydberg impurities and the BEC can be generated by the use of initial micro-micro entanglement between two Rydberg impurities, which acts as the seed entanglement to create micro-macro entanglement. We demonstrate a curious complementarity relation between micro-micro and micro-macro entanglement, and find that the complementarity property can be sustained to some extent even though in the presence of the BEC decoherence.