Computational fluid dynamic-discrete element method coupling analysis of particle transport in branched networks

An understanding of the particle transport characteristics in a branched network helps to predict the particle distribution and prevent undesired plugging in various engineering systems.Quantitative analysis of particle flow characteristics is challenging in that experiments are expensive and particle flow is difficult to detect without disturbing the flow.To overcome this difficulty,man-made fractal tree-like branched networks were built,and a coupled computational fluid dynamic and discrete element method model was applied.A series of numerical simulations was carried out to analyze the influence of fractal structure parameters of networks on the particle flow characteristics.The joint influence of inertial,shunt capacity and superposition from upstream branches on particle flow was investigated.The injection position at the inlet determined the particle velocity and its future flow path.The particle density ratio,particle size and bifurcation angle had a greater influence on the shunting of K2 branches than that in the K1 level and N_k22/N_k21 reached a maximum at 60°.Compared with a network with an even number of branches,there was a preferential branch when the branch number was odd.The preferential branch effect or asymmetry degree of the level(K2)branches had a more significant impact on particle shunting than that from the upstream branches(K1).     

Computational Insight into Biotransformation Profiles of Organophosphorus Flame Retardants to Their Diester Metabolites by Cytochrome P450

Biotransformation of organophosphorus flame retardants (OPFRs) mediated by cytochrome P450 enzymes (CYPs) has a potential correlation with their toxicological effects on humans. In this work, we employed five typical OPFRs including tris(1,3-dichloro-2-propyl) phosphate (TDCIPP), tris(1-chloro-2-propyl) phosphate (TCIPP), tri(2-chloroethyl) phosphate (TCEP), triethyl phosphate (TEP), and 2-ethylhexyl diphenyl phosphate (EHDPHP), and performed density functional theory (DFT) calculations to clarify the CYP-catalyzed biotransformation of five OPFRs to their diester metabolites. The DFT results show that the reaction mechanism consists of Cα-hydroxylation and O-dealkylation steps, and the biotransformation activities of five OPFRs may follow the order of TCEP ≈ TEP ≈ EHDPHP > TCIPP > TDCIPP. We further performed molecular dynamics (MD) simulations to unravel the binding interactions of five OPFRs in the CYP3A4 isoform. Binding mode analyses demonstrate that CYP3A4-mediated metabolism of TDCIPP, TCIPP, TCEP, and TEP can produce the diester metabolites, while EHDPHP metabolism may generate para-hydroxyEHDPHP as the primary metabolite. Moreover, the EHDPHP and TDCIPP have higher binding potential to CYP3A4 than TCIPP, TCEP, and TEP. This work reports the biotransformation profiles and binding features of five OPFRs in CYP, which can provide meaningful clues for the further studies of the metabolic fates of OPFRs and toxicological effects associated with the relevant metabolites.     

Thermodynamic Resolution of Pharmaceutical Precursor Modafinil Acid on the Basis of Chiral-at-Metal Strategy

Main observation and conclusion Chiral-at-metal strategy was developed to resolve the essential sulfoxide pharmaceutical intermediates R-modafinil acid and its ...     

Synthesis of two dihydropyrroloindoledione‐based copolymers for organic electronics

Two novel dihydropyrroloindoledione (DPID)‐based copolymers have been synthesized in a two directional approach and characterized (gel permeation chromatography (GPC), ultraviolet‐visible (UV–vis), cyclic voltammetry, and computational models). These planar, broad absorption copolymers show promise for use in organic electronics, with deep energy levels and low bandgaps. The two‐directional Knoevenagel condensation used demonstrates the versatility of DPID as a useful yet underexploited conjugated unit. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2013     

Highly efficient oxidation of 2-imidazoline-5-carboxylic derivatives to imidazole-5-carboxylic derivatives by dioxygen

A highly efficient and environmental-benign oxidation by dioxygen (or air) as the sole oxidant was first applied for the conversion of 2-imidazoline-5-carboxylic derivatives to imidazole-5-carboxylic derivatives in very good and excellent yields. The substituent effect on 2-imidazoline ring was investigated. This protocol was also suitable for the synthesis of 2-imidazoles in relatively large scale.     

表面约束稳态装置中高频离子声波的激发特性

高频离子声波由于Landau阻尼很大,一般难以激发。本文研究了表面约束稳态装置上高频离子声波的激发特性。实验表明,仔细控制放电参数可以激发起纯离子声波,密度涨落n/n_o最大可以达到7.5％。     

烃类化合物碳氢键解离焓的密度泛函理论研究

通过比较10种密度泛函方法对烃类化合物碳氢键解离焓的计算精度, 发现新型密度泛函BMK方法具有最高的计算精度. 利用该方法计算了包含饱和链烃,、不饱和链烃、脂环烃和芳香烃在内的172个烃类化合物的碳氢键解离焓,计算均方根误差仅为7.95 kJ•mol^－1, 线性拟合常数为0.985. 通过自然键轨道法分析发现, 烃类物质的碳氢键解离焓与母体的碳氢键杂化轨道成分p%, 自由基奇电子轨道杂化成分p%及自由基的自旋密度三个参数之间存在较好的定量关系. 此外, 饱和链烷烃及不饱和链烃的碳氢键解离焓与碳氢键键长之间也存在较好的线性关系.