The PyPES library of high quality semi‐global potential energy surfaces

In this article, we present a Python‐based library of high quality semi‐global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application in the testing of new potential energy surface construction algorithms and nuclear ro‐vibrational structure theories. To this end, we provide the ability to generate the energy derivatives required for Taylor series expansions to sixth order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian, and normal mode coordinates. The PyPES package, along with FORTRAN, C, MATLAB and Mathematica wrappers, is available at http://sourceforge.net/projects/pypes-lib . © 2015 Wiley Periodicals, Inc.     

Development and validation of polymerized high internal phase emulsion monoliths coupled with HPLC and fluorescence detection for the determination of trace tetracycline antibiotics in environmental water samples

A polymerized high internal phase emulsion monolith was used as a novel sorbent for solid‐phase extraction coupled with high‐performance liquid chromatography and fluorescence detection for the determination of oxytetracycline, tetracycline, doxycycline, and chlorotetracycline in environmental water samples. The polymerized high internal phase emulsion monolithic column was prepared by the in situ polymerization of the continuous phase of a high internal phase emulsion containing glycidyl methacrylate, styrene, and divinylbenzene in pipette tips, and then functionalized with iminodiacetic acid. The resulting monolith exhibited highly interconnected porosity and large surface areas, making it an excellent candidate as an solid‐phase extraction sorbent for the enrichment of trace tetracycline antibiotics. Several factors affecting the extraction performance of polymerized high internal phase emulsion monoliths, including the pH of sample solution, the eluting solvents, the sample loading flow rate and volume, were investigated, respectively. Under the optimized conditions, the mean recoveries of oxytetracycline, tetracycline, doxycycline, and chlorotetracycline spiked in pond and farm wastewater samples ranged from 78.1 to 119.3% with relative standard deviation less than 15%. The detection limits (S/N = 3) of the proposed method were in the range of 51–137 pg/mL. This study demonstrated that the monolithic polymerized high internal phase emulsion would be promising solid‐phase extraction sorbents in the extraction and proconcentration of trace analytes from complex samples.     

固相萃取/液相色谱-串联质谱法测定食品中二甲基黄

建立了液相色谱-串联质谱(LC-MS/MS)测定食品中二甲基黄(DMY)的分析方法。样品经乙酸乙酯提取,二甲基黄专用固相萃取小柱(ProElut DMY SPE)净化,XDB-C18色谱柱(50 mm×4.6 mm,1.8μm)分离,并以5mmol/L乙酸铵水溶液(含0.1%(v/v)甲酸)-乙腈(含0.1%(v/v)甲酸)为流动相,梯度洗脱,电喷雾正离子模式(ESI~+)电离,多反应监测模式(MRM)检测,内标法定量。结果表明,DMY在0~50μg/L范围内线性关系良好,相关系数(r~2)均大于0.999。方法的检出限(LOD,S/N3)和定量限(LOQ,S/N10)分别为2μg/kg和10μg/kg。不同食品基质中,DMY在10、20和100μg/kg的添加水平下的平均加标回收率为93.3%~98.9%,相对标准偏差为1.6%~3.9%(n=6)。该方法有效补偿了液相色谱-串联质谱检测过程中的离子化抑制效应,灵敏度和准确度高,适用于腐乳、辣椒酱、禽蛋、豆干、糖果和火腿中DMY的测定。     

‘Pourbaix sensors’: fluorescent molecular logic gates for pE and pH

Abstract

From the cross-fertilisation of fluorescent pH indicators and fluorescent redox switches, our group has established a new class of molecular sensor that operates as two-input molecular logic gates. These molecular sensors, known as ‘Pourbaix sensors’, are named in honour of Marcel Pourbaix, who developed the pH–potential diagrams for the various states of metal ion species in aqueous solution. This review highlights the evolution of ‘Pourbaix sensors’ based on anthracene and naphthalimide fluorophores. Potential applications of this class of molecule in fields such as corrosion science, cell biology and biomedical diagnostics are highlighted.     

Mean flow properties for equatorially trapped internal water wave–current interactions

The aim of this paper is to provide an analysis of the mean flow velocities, and the related mass transport induced by equatorially trapped internal water waves with a constant underlying current.     

Internal gravity–capillary solitary waves in finite depth

We consider a two‐dimensional inviscid irrotational flow in a two layer fluid under the effects of gravity and interfacial tension. The upper fluid is bounded above by a rigid lid, and the lower fluid is bounded below by a rigid bottom. We use a spatial dynamics approach and formulate the steady Euler equations as a Hamiltonian system, where we consider the unbounded horizontal coordinate x as a time‐like coordinate. The linearization of the Hamiltonian system is studied, and bifurcation curves in the (β,α)‐plane are obtained, where α and β are two parameters. The curves depend on two additional parameters ρ and h, where ρ is the ratio of the densities and h is the ratio of the fluid depths. However, the bifurcation diagram is found to be qualitatively the same as for surface waves. In particular, we find that a Hamiltonian‐Hopf bifurcation, Hamiltonian real 1:1 resonance, and a Hamiltonian 0²‐resonance occur for certain values of (β,α). Of particular interest are solitary wave solutions of the Euler equations. Such solutions correspond to homoclinic solutions of the Hamiltonian system. We investigate the parameter regimes where the Hamiltonian‐Hopf bifurcation and the Hamiltonian real 1:1 resonance occur. In both these cases, we perform a center manifold reduction of the Hamiltonian system and show that homoclinic solutions of the reduced system exist. In contrast to the case of surface waves, we find parameter values ρ and h for which the leading order nonlinear term in the reduced system vanishes. We make a detailed analysis of this phenomenon in the case of the real 1:1 resonance. We also briefly consider the Hamiltonian 0²‐resonance and recover the results found by Kirrmann. Copyright © 2016 John Wiley & Sons, Ltd.     

Exact controllability of nodal profile for 1‐D first order quasilinear hyperbolic systems with internal controls

For 1‐D first order quasilinear hyperbolic systems without zero eigenvalues, based on the theory of exact boundary controllability of nodal profile, using an extension method, the exact controllability of nodal profile can be realized in a shorter time by means of additional internal controls acting on suitably small space‐time domains. On the other hand, using a perturbation method, the exact controllability of nodal profile for 1‐D first order quasilinear hyperbolic systems with zero eigenvalues can be realized by additional internal controls to the part of equations corresponding to zero eigenvalues. Furthermore, by adding suitable internal controls to all the equations on suitable domains, the exact controllability of nodal profile for systems with zero eigenvalues can be realized in a shorter time.     

考虑损伤的修正梯度弹性理论

梯度弹性理论在描述材料微结构起主导作用的力学行为时具有显著优势,将其与损伤理论相结合,可在材料破坏研究中考虑微结构的影响.基于修正梯度弹性理论,将应变张量、应变梯度张量和损伤变量作为Helmholtz自由能函数的状态变量,并在自然状态附近对自由能函数作Taylor展开,进而由热力学基本定律,推导出修正梯度弹性损伤理论本构方程的一般形式.编制有限元程序,模拟土样损伤局部化带的发展演化过程.结果表明,修正梯度弹性损伤理论消除了网格依赖性;损伤局部化带不是与损伤同时发生,而是在损伤发展到一定程度后再逐渐显现出来.     

精化不协调元的实施

按精化不协调元法推导了保证收敛的平面四结点单元（ＲＮＱ４）及空间八结点单元（ＲＮＱ８），从工程实际应用角度分析此类单元的实施及其对结构工程中抗弯结构和高层抗剪结构的适应性。