中国进口食品安全风险评估的统计学方法

近年来,随着对外贸易的快速发展和人民生活水平的不断提高,我国已经成为食品进口大国。运用科学的方法优化检验资源配置,强化对进口食品安全的风险管理,是一个关系到人民福社的重大问题。国际上通行的做法是对不同种类的食品和检测项目的潜在风险进行评估,并根据评估结果制定有针对性的监督抽检计划,使得更多的检验资源可以投入到对高风险产品和项目的监管中去。我国在这方面的管理实践才刚刚起步,急需建立一套符合我国食品进口自身特点和管理需求的风险评价模型和相应的估计方法。本文借鉴了其它国家的相关做法,并结合我国进口食品的管理需求和历史检测数据的特点,制定了一套完整的风险评价和估计方法。     

A revised worm‐like chain model for elasticity of polypeptide chains

The elasticity of polypeptide chains is usually characterized by the worm‐like chain model that was proposed first to describe the elasticity of double‐stranded DNA. However, the molecular dynamics simulation data on the elasticity of the polypeptide chains are deviated significantly away from the theoretical data obtained based on the worm‐like chain model. Here, we provide a revised worm‐like chain model by considering entropic, enthalpic, and hydrophobic effects and the effect of the compressing force applied to the polypeptide chains. The theoretical data obtained based on the revised model are in good agreement with the molecular dynamics simulation data. Additionally, we reveal that, besides the positive‐force regime in the elasticity of polypeptide chains, the negative‐force regime also plays important roles in the biological functions of proteins. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56, 297–307     

A combined approach of Kullback–Leibler divergence and background subtraction for moving object detection in thermal video

In this work, a robust method for moving object detection in thermal video frames has been proposed by including Kullback–Leibler divergence (KLD) based threshold and background subtraction (BGS) technique. A trimmed-mean based background model has been developed that is capable enough to reduce noise or dynamic component of the background. This work assumed that each pixel has normally distributed. The KLD has computed between background pixel and a current pixel with the help of Gaussian mixture model. The proposed threshold is useful enough to classify the state of each pixel. The post-processing step uses morphological tool for edge linking, and then the flood-fill algorithm has applied for hole-filling, and finally the silhouette of targeted object has generated. The proposed methods run faster and have validated over various real-time based problematic thermal video sequences. In the experimental results, the average value of F₁-score, area under the curve, the percentage of correct classification, Matthew’s correlation coefficient show higher values whereas total error and percentage of the wrong classification show minimum values. Moreover, the proposed-1 method achieved higher accuracy and execution speed with minimum false alarm rate that has been compared with proposed-2 as well as considered peer methods in the real-time thermal video.     

Structural analysis of Fe3+ centers in Tl2MgF4 and Tl2ZnF4 fluorine compounds

Theoretical analysis of the Fe³⁺ centers observed in Tl₂MgF₄ fluorine crystals have been carried out by means of semi-empirical approaches. The most appropriate models are proposed by matching the theoretically predicted zero-field splitting parameters (ZFSPs) with the experimental ones obtained by EPR spectroscopy. Compression on the MF₆ octahedron of tetragonal (TE) center I is indicated in both Tl₂MgF₄ and Tl₂ZnF₄. A structural model for monoclinic (MO) center II and orthorhombic (OR) Fe³⁺ center IV in Tl₂ZnF₄ is proposed by assuming that the substitution of Fe³⁺ induces both ligand length and angular distortions.     

地下水脆弱性风险预警和评估的区间三角模糊多属性决策模型

应用基于逼近理想解排序法的区间三角模糊多属性决策模型,对三江平原六大分区地下水脆弱性进行了风险预警和评估.评估结果与前人吻合,可为有关决策部门采取相应降低环境风险的措施提供参考.实例验证表明,模型具有更高的计算精度和更好的评价效果,为有关环境风险决策部门对地下水风险预警和评估提供了新的思路和方法.     

Modeling and character analyzing of multiple fractional-order memcapacitors in parallel connection

Recently,the memory elements-based circuits have been addressed frequently in the nonlinear circuit theory due to their unique behaviors.Thus,the modeling and characterizing of the mem-elements become essential.In this paper,the analysis of the multiple fractional-order voltage-controlled memcapacitors model in parallel connection is studied.Firstly,two fractional-order memcapacitors are connected in parallel,the equivalent model is derived,and the characteristic of the equivalent memcapacitor is analyzed in positive or negative connection.Then a new understanding manner according to different rate factor K and fractional orderαis derived to explain the equivalent modeling structure conveniently.Additionally,the negative order appears,which is a consequence of the combination of memcapacitors in different directions.Meanwhile,the equivalent parallel memcapacitance has been drawn to determine that multiple fractional-order memcapacitors could be calculated as one composite memcapacitor.Thus,an arbitrary fractional-order equivalent memcapacitor could be constructed by multiple fractional-order memcapacitors.     

峨山褐煤的分子结构和分子模拟

作为重要的化石能源，褐煤资源潜力巨大、分布广泛但综合利用率低。研究褐煤的分子结构模型，有助于预测褐煤在热解、液化和气化过程中的化学反应机理及反应路径，进而提高褐煤的综合应用水平。以云南峨山褐煤为研究对象，利用傅里叶变换红外光谱、13C核磁共振波谱及X射线光电子能谱等分析测试方法，获取了峨山褐煤的含碳、含氧及含氮结构参数。在此基础上，借助Gaussian 09计算平台，采用量子化学建模的方法构建并优化了峨山褐煤的分子结构模型。研究结果表明：峨山褐煤的芳碳率为39.20%，芳香碳结构主要为苯和萘，且芳香桥头碳与周边碳的比值χ_b为0.07；脂碳率为49.51%，脂肪碳结构主要为亚甲基，季碳和氧接脂碳；氧原子主要存在于羟基、醚氧、羰基和羧基结构中；含氮结构则以吡啶为主。基于元素分析、13C 核磁共振波谱分析，又经过热重实验消除褐煤中残余水分的影响后，计算出峨山褐煤的分子式为C₁₅₃H₁₃₇O₃₅N₂。依据分子式及分析结果计算出峨山褐煤的结构单元含量并构建出其初始结构模型，采用半经验法PM 3基组及密度泛函理论M06-2X/3-21G基组对初始分子构型进行优化。优化后的分子模型具有明显的三维立体特征，芳香环之间较为分散且在空间中排列不规则，芳香簇主要通过亚甲基、醚氧基、羰基、酯基和脂肪环连接，含氧官能团主要分布在分子边缘，脂肪族侧链较多。对优化后的分子模型进行振动频率计算进而获得了分子模型的模拟红外光谱，其与实验红外谱图吻合度良好，证明了峨山褐煤分子结构模型的准确性、合理性。分子结构模型的构建有利于直观地了解峨山褐煤的分子结构特征，从而有助于从微观分子角度研究峨山褐煤的宏观性质。同时，峨山褐煤分子结构模型可为其在热解、液化和气化等领域研究中提供理论指导。     

Self-assembly mechanism of PEG-b-PCL and PEG-b-PBO-b-PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling

We followed the self-assembly of high-molecular weight MePEG- b -PCL (poly(methyl ethylene glycol)-block-poly(ε-caprolactone)) diblock and MePEG- b -PBO- b -PCL (poly(methyl ethylene glycol)-block-poly(1,2-butylene oxide)-block-poly(ε-caprolactone)) into micelles using molecular dynamics simulation with a coarse grain (CG) force field based on quantum mechanics (CGq FF). The triblock polymer included a short poly(1,2-butylene oxide) (PBO) at the hydrophilic-hydrophobic interface of these systems. Keeping the hydrophilic length fixed (MePEG₄₅), we considered 250 chains in which the hydrophobic length changed from PCL₄₄ or PBO₆- b -PCL₄₃ to PCL₆₂ or PBO₉- b -PCL₆₁. The polymers were solvated in explicit water for 2 μs of simulations at 310.15 K. We found that the longer diblock system undergoes a morphological transition from an intermediate rod-like micelle to a prolate-sphere, while the micelle formed from the longer triblock system is a stable rod-like micelle. The two shorter diblock and triblock systems show similar self-assembly processes, both resulting in slightly prolate-spheres. The dynamics of the self-assembly is quantified in terms of chain radius of gyration, shape anisotropy, and hydration of the micelle cores. The final micelle structures are analyzed in terms of the local density components. We conclude that the CG model accurately describes the molecular mechanisms of self-assembly and the equilibrium micellar structures of hydrophilic and hydrophobic chains, including the quantity of solvent trapped inside the micellar core.     

Was Pauling Mistaken about Metals?

Pauling described metallic bonds using resonance. The maximum probability domains in the Kronig–Penney model can show a picture of it. When the walls are opaque (and the band gap is large) the maximum probability domain for an electron pair essentially corresponds to the region between the walls: the electron pairs are localized within two consecutive walls. However, when the walls become transparent (and the band gaps closes), the maximum probability domain can be moved through the system without a significant loss in probability.     

“Confinement effects for nano-electrocatalysts for oxygen reduction reaction”

Oxygen reduction reaction (ORR) is one of the most technologically relevant reactions. It occurs at the interface of the electrocatalyst and electrolyte, where oxygen reacts with protons and electrons to produce water. Because the electrocatalyst is dispersed on a high surface area support, morphological confinement becomes critical, as it dictates proton and oxygen transport. Furthermore, confinement is induced by ionomer, ionic liquids (ILs), or molecular additives, and their impact on electrocatalyst reactivity and transport properties is currently not well understood. We present an overview of electrostatics and mass transport–induced confinement and zoom in into ILs and molecular additives and try to unravel how local confinement induced by them impacts ORR.