Crack-craze opening profiles near a crack tip in a polytetrafluoroethylene

The crack opening and craze profiles near a crack tip in a polytetrafluoroethylene have been experimentally investigated. A double-edge-crack plate specimen under uniaxial tensile load was used in the experiment and the experimental procedure was performed using the Digital Image Correlation method, which is a well-established optical-numerical method for estimating full-field displacement. A theoretical model of the stress intensity factor based on linear elastic fracture mechanics combined with a classical saturated expression was proposed. The proposed model is in good agreement with experimental data and predictions of the model may be used to verify the non-linear behavior from crack and craze (cohesive) zones.     

Developing a thermomechanical and thermochemical model for investigating the cooling rate effects on the distortion of unsymmetrical viscoelastic polymeric composite laminates

An experimental and semi-analytical study of distortion of asymmetric composite laminates with different cooling rates and lay-ups has been presented. In this study, thermomechanical constitutive equations of thin composite laminates are developed using basic viscoelastic constitutive law considering chemical and thermal effects with time-temperature dependent material properties. To solve a fully scouple problem, both the thermochemical and thermomechanical constitutive equations are formulated. The general heat conduction equation known as the Fourier-Biot equation, viscoelastic laws, Boltzmann superposition principle and composite equations are utilized to formulate thin composite laminates. A static model with constant properties in ambient temperature and a transient model by obtaining constitutive equations are simulated. Results are compared with experimental data. Changing lay-up from cross-ply to angle-ply and then quasi isotropic will increase the value of maximum distortion. Results indicated that the increasing cooling rate will increase the value of the maximum distortion. The differences between FEM results with static analysis of different lay-ups and experimental specimens that cooled in the oven, environment and refrigerator is about 3%, 35% and 55% respectively. The differences between FEM simulation with transient analysis of different lay-ups and experimental specimens that cooled in the environment and the refrigerator is less than 9%.     

Electrospray photoionization (ESPI) liquid chromatography/mass spectrometry for the simultaneous analysis of cyclodextrin and pharmaceuticals and their binding interactions

We report on the use of a multimode electrospray ionization/atmospheric pressure photoionization source (ESI/APPI or ESPI for short) with liquid chromatography/mass spectrometry (LC/MS) to measure all components of a mixed-polarity liquid sample containing: (1) low-polarity component (hormone, pharmaceutical or sterol), (2) polar component (cyclodextrin substrate), and (3) bound polar complex. The ESPI source has several advantages over both single ESI and multimode electrospray ionization/chemical ionization (ESCI) analysis, including an enhanced bound-complex detection and better performance at lower solvent flow rates. Relative binding constants are determined with (i) ESI mode, resulting in relative R(ESI-MS) values, and (ii) both ESI and APPI modes, providing relative K(D) values. We find that low molecular-substitution (Ms) values of cyclodextrin, i.e., Ms = 0.4, preferentially bind to the low-polarity compounds tested. This investigation is intended to demonstrate the feasibility of ESPI as an additional tool for investigating mixed-polarity binding systems, providing mass-specific data for all solution components, both polar and non-polar.     

A non-destructive interferometric technique for analysis of crystal growth and fluid dynamics

The Electronic Speckle Interferometry (ESPI) may be applied to the observation of physical phenomena in transparent fluids, where variations of physical properties produce a change in refractive index. With this non-destructive method it is possible to analyze the fluidodynamics in the growth cell or the dynamics of concentration gradients in chosen points around the crystal. Some KDP crystal growths from solution have been observed with the ESPI technique in order to prove its validity.     

Optical wave propagation in a cholesteric liquid crystal using the finite element method

Bragg reflections of cholesteric liquid crystals at normal and oblique incidences were investigated using the finite element method (FEM). Detailed FEM derivations together with the consideration of boundary conditions are given. Two methods for achieving broadband Bragg reflection are analysed: one is to use high birefringence liquid crystal in the uniform pitch structure, the other is to use the gradient pitch structure. In each case, the number of cholesteric pitches required for establishing the Bragg reflection was simulated.     

Optical wave propagation in a cholesteric liquid crystal using the finite element method

Bragg reflections of cholesteric liquid crystals at normal and oblique incidences were investigated using the finite element method (FEM). Detailed FEM derivations together with the consideration of boundary conditions are given. Two methods for achieving broadband Bragg reflection are analysed: one is to use high birefringence liquid crystal in the uniform pitch structure, the other is to use the gradient pitch structure. In each case, the number of cholesteric pitches required for establishing the Bragg reflection was simulated.     

含稀土氧化物堆焊金属试样残余应力场的数值模拟

采用红外热像仪和X射线应力仪分别测定了采用含稀土氧化物的堆焊焊条，对中高碳钢试件进行堆焊过程的温度场和残余应力场，根据实验数据和材料的物理、力学参数，采用二维有限元计算方法，建立了堆焊应力场模型，根据这一模型，分析了马氏体相变对堆焊金属残余应力场的影响。结果表明：焊条药皮中添加稀土氧化物和金属镍可以降低马氏体相变温度，而降低马氏体相变温度可以降低堆焊金属表面的残余拉应力，从而提高了堆焊金属的抗开裂性能。     

Electrospray ionization/atmospheric pressure photoionization multimode source for low-flow liquid chromatography/mass spectrometric analysis

Analysis of several polar and non-polar compounds is performed with a newly developed dual electrospray ionization/atmospheric pressure photoionization (ESI/APPI) or ESPI source. Several variables are considered in the source, such as ESI probe heater temperature, solvent flow, dopant effects, repeller plate voltage, source geometry and photon energy (Kr vs. Ar lamp). Direct photoionization resulting in a molecular radical cation [M](*+) dominates at high temperatures (>400 degrees C) and low flow rates (<200 microL/min). Indirect photo-induced chemical ionization (PCI) involving solvent molecules becomes important at lower temperatures and higher solvent flow rates. Indirect PCI is enhanced using an Ar lamp, which yields comparable [M+H](+) signal but poorer [M](*+) signal than the Kr lamp at lower temperatures and higher flow rates. This is in support of our recent finding that the Ar lamp results in a solvent-dependent enhancement of analyte molecules via PCI. Analysis of 12 compounds in methanol under low-flow conditions (10 microL/min) demonstrates that the dual ESPI source performs favorably for most compounds versus the standard ESCI source, and significantly better than ESCI for the analysis of unstable drugs, like flurbiprofen. Several factors contributing to the benefits of the ESPI source are the shared optimal geometry for ESI and APPI sources and soft ionization of APPI versus APCI.     

Elastic properties of electrospun PVDF nanofibrous membranes: Experimental investigation and numerical modelling using pixel-based finite element method

In this paper, experimental investigation and numerical modelling of the mechanical properties of polyvinylidene fluoride (PVDF) nanofibrous membranes produced by electrospinning are addressed. Membranes with three different diameters are fabricated by adjusting the needle-collector distance during electrospinning. The fiber morphology and the physical properties of the resulting membranes are investigated using Scanning Electron Microscopy (SEM) while their elastic properties are probed using conventional tensile tests. It is found that the membrane with the largest nanofiber diameters are filled with large beads while the contrary is found in the membrane with the smallest nanofiber diameter. Consequently, the membrane with the smallest nanofiber diameter yielded the highest membrane Young's modulus thanks to better fiber packing and higher crystallinity in the nanofibers. Next, the experimental results serve as basis for a pixel-based finite element method (FEM) which is applied directly on the SEM images of the membranes. This technique has the advantage of providing estimations of mechanical properties from the real structure of the membranes. Two parameters are needed for this linear elastic analysis: the elastic modulus of a single fiber and the fiber percentage in the membrane. Results show that the model predictions are in good agreement with experimental data. These results suggest that the pixel-based FEM could be a promising nondestructive alternative to the conventional tensile tests.     

Distribution analysis for single molecule FRET measurement

A new numerical analysis method for experimental single-pair fluorescence resonance energy transfer (sp-FRET) data is proposed. In this method, every single data point was plotted in a style of a cumulative distribution function and dedicated to curve-fitting analysis, so that the analysis does not depend on bin size. A series of numerical simulations showed that this analysis has a more efficient and accurate resolvability of components than a fitting method based on Gaussian functions to a histogram plot. A simulated data based on experimental FRET distributions were also used to discuss the fitting errors of this method. The proposed method was applied to sp-FRET experiments of doubly dye-labeled double-strand DNA with a short sequence. Mixtures of up to three species were analyzed, and the contributions up to four subpopulations were successfully resolved.     

Approaching the direct exponential curve resolution algorithm from a maximum likelihood perspective

The implementation of maximum likelihood parallel factor analysis (MLPARAFAC) in conjunction with the direct exponential curve resolution algorithm (DECRA) is described. DECRA takes advantage of the intrinsic exponential structure of some bilinear data sets to produce trilinear data by a simple shifting scheme, but this manipulation generates an error structure that is not optimally handled by traditional three-way chemometrics methods such as TLD and PARAFAC. In this work, the effects of these violations are studied using simulated and experimental data used in conjunction with the well-established TLD and PARAFAC. The results obtained by both methods are compared with the results obtained by MLPARAFAC, which is a method designed to optimally accomodate a variety of measurement error structures. The impact on the estimates of different parameters linked to the data sets and the DECRA method is investigated using simulated data. The results indicate that PARAFAC produces estimates of much poorer quality than TLD and MLPARAFAC. Also, it was found that the quality TLD estimates was comparable or only marginally poorer than the MLPARAFAC estimates. A number of commonly used algorithms were also compared to MLPARAFAC using two sets of published experimental data from kinetic studies. The MLPARAFAC estimates of rate constants were more precise than the other methods examined.     

Experimental and numerical investigations of the anisotropic deformation behavior of low-density polymeric foams

Low-density porous materials and foams have been widely used for a variety of applications, such as light structural components, impact energy absorption, thermal insulation and sound absorption. The macroscopic deformation of such materials is strongly dependent on their inherent micro-cellular structure. This study investigated the compressive anisotropic deformation behavior of low-density polymeric foam by using X-ray computed tomography (CT) and the finite element method (FEM) in order to understand both the microscopic and macroscopic deformation behavior. The foams used in this study have a closed cell structure, with pores that are elliptical in shape. Three different types of expansion ratios were employed. The porosities of these materials were 93.5, 95, and 96%. From the observations using the X-ray CT method, the averaged pore heights were 1 mm and the aspect ratios were 2, 2.5, and 2.25, respectively. The foam demonstrated anisotropic deformation, dependent on the uni-axial compression direction. It was found that the deformation rigidity in the longitudinal direction was larger than that in the transverse direction. By using the X-ray CT method in situ, the microscopic deformation behavior when subjected to compressive loading was observed. Deformation and collapse of pores was observed for both directions during the loading. In conjunction with this, FEM computations were carried out to elucidate how such pore geometry undergoes elastoplastic deformation and leads to macroscopic deformation behavior. The FEM-created three-dimensional spatial structures were based on elongated rhombic dodecahedrons. It is revealed that the FEM computation shows relatively good agreement with the experimental results. Thus, our experimental and computational models may be useful for microstructural design using anisotropic cellular materials.     

Extraction of uranium from simulated ore by the supercritical carbon dioxide fluid extraction method with nitric acid-TBP complex.

The supercritical fluid extraction (SFE) method using CO(2) as a medium with an extractant of HNO(3)-tri-n-butyl phosphate (TBP) complex was applied to extract uranium from several uranyl phosphate compounds and simulated uranium ores. An extraction method consisting of a static extraction process and a dynamic one was established, and the effects of the experimental conditions, such as pressure, temperature, and extraction time, on the extraction of uranium were ascertained. It was found that uranium could be efficiently extracted from both the uranyl phosphates and simulated ores by the SFE method using CO(2). It was thus demonstrated that the SFE method using CO(2) is useful as a pretreatment method for the analysis of uranium in ores.     

Robust High Temperature Sensor Probe Based on a Ni-coated Fiber Bragg Grating

A robust high temperature sensor probe based on a Ni-coated fiber Bragg grating（FBG） was fabricated by Ni electroplating of femtosecond laser written FBG. The probe can resist high temperature up to 800℃ with a high sensitivity of 32.2 pm/℃. It also has a good mechanical strength even after high temperature annealing. The thermal strain of the probe was simulated by the finite element method（FEM）. The Bragg resonant wavelength shift with temperature and its sensitivity change with the thickness of the Ni-coated layer were also calculated.     

微盘电极上计时电流的数值模拟及其验证

本文引入了一种适用于二维电化学扩散问题研究的新的数值模拟方法[有限分析(FA)法], 并对微盘电极上的二维扩散问题进行了研究。模拟了微盘电极上的可逆及准可逆过程的计时电流, 并进行了实验验证, 实验与模拟结果很好地相符。     

Density functional theory study of vibrational spectra and assignment of fundamental vibrational modes of 1-methyl-4-piperidone

The FT-IR and FT-Raman spectra of 1-methyl-4-piperidone was recorded and the observed bands were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculation based on the density functional theory (DFT) using the standard B3LYP/6-311G** method and basis set combinations. A very good agreement obtained between the simulated and experimental spectra was established and unambiguous vibrational assignments of various modes were proposed based on the results of potential energy distribution (PED) calculations.     

Investigations with the finite element method. II. The collinear F + H2 reaction

We are investigating systematically the use of the finite element method (FEM) for solving the Schrödinger equation. The present work is devoted to the calculation of vibrational transition probabilities for the collinear reactive system F + H₂. The calculations are fully two-dimensional and the results are compared with the conventional basis set expansion methods using the R-matrix or S-matrix propagation. Extensive analysis of FEM on the vector computer Cyber 205 was made and a vector code for the efficient use in two dimensions was developed, so that in the near future applications even in three dimensions will be possible. The details of our FEM calculations are the following: The integration area was discretized into triangles where quadratic polynomials for the local wavefunction were defined. Convergent results can be reached with this simple ansatz with roughly 10000 grid points.     

Computer simulation of different modes of ACE based on the dynamic complexation model

Several modes of the often used ACE processes are simulated based on the principle of dynamic complexation of interacting species in a capillary column. The model is built on the mass transfer equation, to provide insight into the detailed analyte migration and interaction processes in CE. Normal ACE, Hummel-Dreyer method, vacancy affinity CE, vacancy peak method, and CE frontal analysis are simulated based on typical ACE conditions, and the results are compared with the detector responses of real CE processes using BSA and warfarin as a model system. Remarkable resemblance between the simulated results and the experimental observations was demonstrated for well-buffered ACE systems.     

随机共振与仪器分析中弱信号的检测

样品分析过程中，往往得到背景噪声很强的信号，尤其在微量和痕量水平；当信号的信噪比很小时，通常的方法不能满足检测要求，该文基于随机共振理论提出了一种新的弱信号的检测方法并对相关参数进行了讲座主；方法是通过噪声的协调作用，获得系统的“共振”，从而实现弱信号的检测，应用于模拟和实验信号的处理结果证明了方法的可行性。     

Translation Modification Iteration for Resolution and Quantification of Overlapping Chromatographic Peaks

A novel algorithm, translation modification iteration (TMI), is proposed for resolving overlapping chromatographic peaks. By this method, a series of similar peaks are obtained from the initial construction of single component peaks and approach the profiles of real single component peaks by iteration. Both simulated and experimental data are investigated with TMI, consequently overlapping peaks can be resolved into reasonable single component peaks easily and efficiently. Quantitative analysis is also successfully achieved in both simulated and experimental data, and the quantitative results obtained from TMI are superior to those obtained from perpendicular drop (PD) and tangent skim (TS) methods. Without too much time devoted to the procedure, TMI is a simple and practicable method for resolution and quantification of overlapping chromatographic peaks.