Resolution of multicomponent overlapped peaks A comparison of several curve resolution methods

Several curve resolution methods were compared in their performance of identification and quantification of overlapping peaks. These resolution methods are heuristic evolving latent projections (HELP), sub-window factor analysis (SFA), and orthogonal projection resolution (OPR). In this paper, HELP, SFA and OPR with the rank map produced by evolving factor analysis (EFA) or fixed size moving window-evolving factor analysis (FSMW-EFA) were applied to the simulated and experimental data. The resolved results were compared qualitatively and quantitatively. In addition, the further comparison was carried out with the results obtained from multivariate curve resolution-alternate least square (MCR-ALS) by using the initial estimates provided by EFA.     

Adiabatic spectra during slowly evolving

In general, for single field, the scale invariant spectrum of curvature perturbation can be given by either its constant mode or its increasing mode. We show that during slowly expanding or contracting, the spectrum of curvature perturbation given by its increasing mode can be scale invariant. The perturbation mode can be naturally extended out of horizon, and the amplitude of perturbation is consistent with the observations. We briefly discuss the implement of this scenario.     

Derivation and analysis of an effective model for biofilm growth in evolving porous media

The present article deals with the growth of biofilms produced by bacteria within a saturated porous medium. Starting from the pore‐scale, the process is essentially described by attachment/detachment of mobile microorganisms to a solid surface and their ability to build biomass. The increase in biomass on the surface of the solid matrix changes the porosity and impedes flow through the pores. Using formal periodic homogenization, we derive an averaged model describing the process via Darcy's law and upscaled transport equations with effective coefficients provided by the evolving microstructure at the pore‐scale. Assuming, that the underlying pore geometry may be described by a single parameter, for example, porosity, the level set equation locating the biofilm‐liquid interface transforms into an ordinary differential equation (ODE) for the parameter. For such a setting, we state significant analytical and algebraic properties of these effective parameters. A further objective of this article is the analytical investigation of the resulting coupled PDE–ODE model. In a weak sense, unique solvability either global in time or at least up to a possible clogging phenomenon is shown. Copyright © 2016 John Wiley & Sons, Ltd.     

中药丹参高效液相色谱重叠峰的解析

采用超临界CO2萃取方法对丹参中的脂溶性成分进行提取，利用高效液相等度分离方法对丹参脂溶性成分进行分离，再结合启发渐进式特征投影法和固定尺寸移动窗口渐进因子分析法对未能完全分离的重叠峰进行解析，得到了比较满意的结果。     

Monte Carlo Simulation of Contaminant Transport: I. Long-range Correlations in Fracture Conductivity

We develop a network model of fractures, and use the model to study transport of contaminants by groundwater through natural geological media. The fractures are narrow rectangular channels between large flat parallel plates, which are embedded in the surrounding rock matrix. The fracture-permeabilities and the fracture-widths are obtained from both uniform and fBm distributions. The pressure distribution in the network, and subsequently the velocity of groundwater in each channel, is obtained. The transport problem in an individual fracture is solved in Laplace space using the realized groundwater velocities and network mass conservation. The transform space solutions are then inverted to real time using a fast and efficient inversion algorithm. Monte Carlo simulations are then carried out by repeating the above procedure for a large number of realizations. The main focus of this study is to explore the effects correlated fracture-permeabilities and fracture-widths have on the transport of contaminants. While the primary transport mechanism is convection, we also study such processes as adsorption onto the fracture surface, and radioactive decay. We show how these phenomena, individually and in combination with one another, affect the overall transport process. In addition, we investigate the nature of the mixing zone, and discuss how these results can be helpful in developing remediation techniques for a contaminated site.     

Monte Carlo Simulation of Contaminant Transport: II. Morphological Disorder in Fracture Connectivity

Simulating contaminant transport in fractured geologic media is challenging. Aside from the difficulties encountered in properly modeling the heterogeneities in the hydraulic properties of the fractures and the matrix, it is difficult to quantify and model the disorder in the fracture connectivity. Correct prediction of the spread of contaminants in fractured geologic media is not possible without considering this inherent morphological disorder. Here, we develop a network model of fractures, and use the model to study transport of contaminants. We investigate the influence of morphology on the transport process by introducing disorder in the fracture connectivity through a novel percolation scheme. The network close to the percolation threshold is very complex and allows the contaminant particles to follow many slow paths. This closely captures the physical situation. We show, how the disorder in the network changes the residence time distributions and its various temporal moments. We also show how the residence time distribution and the temporal moments are influenced by the interaction of the disorder with the various transport mechanisms, such as convection, dispersion, adsorption, and first-order decay.     

Dynamics of Methanol in Ionic Liquids: Validity of the Stokes–Einstein and Stokes–Einstein–Debye Relations

The validity of Stokes–Einstein (SE) and Stokes–Einstein–Debye (SED) relations for methanol in the physical environment of the ionic liquid (IL) 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide is studied by means of nuclear magnetic resonance (NMR) relaxation time experiments, viscosity measurements and molecular dynamics (MD) simulations. The reorientational correlation times of the hydroxyl groups of pure methanol and of methanol in the IL/methanol mixtures were determined. For that purpose an approach for estimating NMR deuteron quadrupole coupling constants, presented by Wendt and Farrar (Mol. Phys.­ 1998 , 95, 1077–1081), was confirmed. The self‐diffusion coefficients of methanol were taken from the MD simulations. The viscosities of all systems were then measured and the SE and SED relations validated. For pure methanol both relations are valid, whereas they become increasingly invalid with increasing IL concentration, as indicated by effective volumes and radii that are too low. The deviation from the SE and SED relations could be related to dynamical heterogeneities described by the non‐Gaussian parameter α(t) obtained from MD simulations. For pure methanol, α(t) is close to zero in accord with the validity of both relations. With increasing IL concentration the dynamical heterogeneities of methanol increase strongly. The times t* at the maximum of α(t) increase linearly with the relative number of methanol monomers in the mixtures. Thus, the dynamical heterogeneities are largest for single methanol molecules fully embedded in the IL environment. In their own environment methanol molecules are highly mobile, whereas in the IL‐rich region the mobility is strongly reduced leading to the non‐validity of SE and SED relations.     

Discrimination of Acori Tatarinowii Rhizoma and Acori Calami Rhizoma based on quantitative gas chromatographic fingerprints and chemometric methods

This study was conducted to investigate the chemical differences between Acori Tatarinowii Rhizoma and Acori Calami Rhizoma using gas chromatography with mass spectrometry and chemometric methods. Quantitative fingerprints were established. A total of 90 volatile compounds were identified and quantified using heuristic evolving latent projection and retention index. An efficient model based on partial least squares‐discriminant analysis coupled with variable iterative space shrinkage approach was developed to distinguish Acori Tatarinowii Rhizoma from Acori Calami Rhizoma. The correct rate was 95.83%, and the area under the receiver operating characteristic curve was 100%. Finally, three volatiles, namely, camphor, longicyclene, and δ‐cadinene, were selected as key discrimination factors between Acori Tatarinowii Rhizoma and Acori Calami Rhizoma. The proposed protocol can serve as a valid strategy for quality control and screening of potential bioactive components of herbal medicines.     

EXACT SOLUTION OF THE DEGREE DISTRIBUTION FOR AN EVOLVING NETWORK

In this paper we propose a simple evolving network with link additions as well as removals. The preferential attachment of link additions is similar to BA model’s, while the removal rule is newly added. From the perspective of Markov chain, we give the exact solution of the degree distribution and show that whether the network is scale-free or not depends on the parameter m, and the degree exponent varying in （3, 5] is also depend on m if scale-free.     

加权演化的港口网络模型的研究

港口系统的发展、演化对国民经济的繁荣发展起着至关重要的作用,因此如何定量地描述港口系统的发展、演化规律也就显得尤为关键,由此出发,从整体论的角度把港口系统作为一个整体来进行系统研究,利用复杂网络的特性,提出了一个真实的随时间演化的港口系统发展、演化模型,该模型能够有效地再现实际港口系统的一些统计特性,这些特性对于了解港口系统的运行状态和对于港口容错能力的优化将具有十分重要的意义.