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.     

Quantum HeisenbergS=1/2 spin glass with ferromagnetic coupling and random Dzyaloshinskii-Moriya interactions

By means of the generalized static replica symmetric spin glass theory, a quantum HeisenbergS=1/2 spin glass model with the infinite-ranged random Dzyaloshinskii-Moriya (DM) interaction and ferromagnetic coupling is investigated. The dependence of entropy, specific heat, susceptibility and the corresponding order parameters on temperature is studied numerically for different ferromagnetic interactions and fixed anisotropy. Two spin glass phases has been found including transverse and mixed spin glass phases. It has been shown that the local susceptibility exhibits double-cusp features for different ferromagnetic coupling (J ₀). Phase transition poins are found in the specific heat-temperature plane at various ferromagnetic coupling values. Additionally, the dependence of the spontaneous moment on temperature is calculated.     

掺杂石墨烯改善环氧树脂机械性能和抗腐蚀性能的机理研究

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯和掺杂石墨烯对环氧树脂的吸附行为.主要研究了四种石墨烯:本征石墨烯(P-graphene)、B掺杂的石墨烯(B-graphene)、N掺杂的石墨烯(N-graphene)和O掺杂的石墨烯(O-graphene).结果表明,O掺杂有利于降低石墨烯对环氧树脂的吸附能.从电子结构上看,O掺杂的石墨烯与环氧树脂发生轨道杂化,且二者的电荷密度明显重叠,说明O掺杂的石墨烯与环氧树脂的相容性好.因此,在环氧树脂涂层中加入O掺杂的石墨烯有望成为一种提高环氧树脂涂层机械性能和抗腐蚀性能的方法 .