Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments

The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH₂, and DINP−NO₂) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate ^.OH and provides free radicals for the photodegradation of microplastics in the environment.     

基于突变级数法的福州市某区土壤重金属污染综合评价

以福州市某区土壤为研究对象,采用突变级数法对福州市某区土壤重金属污染进行评价,依据主成分分析对评价因子进行选择,整个评价指标体系避免了人为确定权重的主观性.结果表明:福州市某区土壤重金属污染目前整体呈现一个较为良好的态势,但有部分地区处于"病态"状况.距离该区中心较近的西客站、李园天桥、远洋以及于山、东街口到靠近郊区的燎原、三角埕、鼓山等地的污染的综合隶属值呈递增的趋势,表明距离城市中心越近的土壤重金属污染越为严重.     

重卡驱动桥壳疲劳稳健性与轻量化设计

驱动桥壳轻量化设计对于提高承载能力、降低生产成本具有重要的意义.本文在驱动桥壳有限元分析和疲劳分析计算的基础上建立驱动桥壳多目标优化模型，对重型卡车驱动桥壳进行参数化设计，建立正交试验表，利用田口方法和综合评价方法对驱动桥壳的疲劳性能稳健性和质量进行优化设计.优化结果表明，此方法可以应用于驱动桥壳的多目标优化，优化后驱动桥壳的疲劳稳健性能得到提高，减轻了质量，因此节约了桥壳材料，降低了生产和运营成本，提高了设计水平.     

A simple three‐wave approximate Riemann solver for the Saint‐Venant‐Exner equations

Erosion and sediments transport processes have a great impact on industrial structures and on water quality. Despite its limitations, the Saint‐Venant‐Exner system is still (and for sure for some years) widely used in industrial codes to model the bedload sediment transport. In practice, its numerical resolution is mostly handled by a splitting technique that allows a weak coupling between hydraulic and morphodynamic distinct softwares but may suffer from important stability issues. In recent works, many authors proposed alternative methods based on a strong coupling that cure this problem but are not so trivial to implement in an industrial context. In this work, we then pursue 2 objectives. First, we propose a very simple scheme based on an approximate Riemann solver, respecting the strong coupling framework, and we demonstrate its stability and accuracy through a number of numerical test cases. However, second, we reinterpret our scheme as a splitting technique and we extend the purpose to propose what should be the minimal coupling that ensures the stability of the global numerical process in industrial codes, at least, when dealing with collocated finite volume method. The resulting splitting method is, up to our knowledge, the only one for which stability properties are fully demonstrated.     

An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance

Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material.     

一类Minimax分式规划问题的迭代算法

对一类Minimax分式规划问题(MFP)提出一个迭代算法.首先通过引进变量和指数变换,将问题(MFP)等价转化为问题(Q),然后利用代数-几何平均不等式以及合适的转化过程,将等价问题(Q)压缩为凸规划问题(Q).从而根据选择不同的点所对应的压缩问题(Q),将原问题的求解过程转化为求解一系列的凸规划问题.数值实验表明算法是可行有效的.     

基于回转输运试验的煤散料离散元接触参数修正

为获取精确的刮板输送机离散元模拟结果，基于回转输运试验，通过响应面法对煤料的接触参数进行修正.采用Plackett-Burman试验考察接触参数对受力及堆积角的影响，发现煤-钢静摩擦系数、煤-煤摩擦系数具有显著正效应.根据爬坡试验结果，以受力及堆积角为响应值规划Box-Behnken试验，建立受力、堆积角与显著项间的二次回归多项式，以实测数据为目标值求得最佳参数:煤-钢静摩擦系数为0.401，煤-煤静摩擦系数为0.333，煤-煤滚动摩擦系数为0.041.通过不同输运条件下的回转试验验证了参数的准确性，为刮板输送机的离散元研究提供参考.     

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.     

蛋白质-多糖复合体系在活性物质传递中的应用

蛋白质-多糖复合体系作为生物活性物质传递系统的壁材,有着人工合成聚合物或无机物等其他材料不可比拟的多重优势。本文就蛋白质和多糖之间的连接方式及蛋白质-多糖复合体系形成传递系统的多种形式进行了综述,以及对此领域的发展趋势进行了展望。结合蛋白质和多糖的结构特点,二者之间的链接方式分为非共价结合的物理共聚,和共价结合的美拉德偶联、化学交联、酶催化交联等方式,文中分别对各种连接方式的原理和机理,以及其影响因素做了深入阐述。以蛋白质-多糖复合体系为壁材对活性物质的传递形式大体上分成乳化系统、胶束、纳米凝胶、分子复合物以及壳核结构等系统。不同的活性物质的特征和传递需求,可针对性地选择合适结构的蛋白质和多糖种类以及二者的连接方式和传递系统的形式。并且,随着研究的逐步发展和推进,此领域的发展趋势朝着智能化和靶向性的方向进行。目前活性物质的蛋白质-多糖复合体系的传递系统,还依然面临着系统设计、评价和应用等多方面的挑战,这就要求我们在更全面更深入了解认识其对活性物质影响和功效的基础上,安全合理地设计和深入细致地评价活性成分的传递系统。