叠氮增塑剂/硝化棉共混物的分子动力学模拟

目的 揭示叠氮增塑剂与硝化棉的相互作用机理,探索叠氮类增塑剂结构与性能间的关系,筛选能量性能和稳定性均较好的叠氮化合物。方法 建立硝化棉（NC）、1,3–二（叠氮乙酰氧基）–2–甲基–2–硝基丙烷（DAMNP）、1,3–双（叠氮乙酰氧基）–2–乙基–2–硝基丙烷（ENPEA）和1,8–二叠氮基–3,6–氧杂辛烷（AZTEGDN）纯物质模型以及NC/DAMNP、NC/ENPEA、NC/AZTEGDN共混物体系的微观分子模型,利用分子动力学模拟（MD）方法,对叠氮增塑剂/硝化棉的微观性质进行预测。分析共混体系的溶度参数、MSD值、结合能、径向分布函数、力学性能和玻璃化转变温度等性能。结果 DAMNP、ENPEA、AZTEGDN与NC之间的溶度参数差值较小。ENPEA与NC的结合能最大,DAMNP次之,AZTEGDN最小。3种增塑剂与NC的相互作用主要为vd W相互作用。加入增塑剂分子可以改善NC的运动能力,由于AZTEGDN的分子结构体积小,改善效果明显。径向分布函数分析结果进一步证明,NC与增塑剂分子间存在较强的氢键作用。结论 添加叠氮增塑剂可以改善NC的运动能力、力学性能,降低NC的玻...     

HAN基ECSP凝胶模型的构建与分子动力学模拟

目的 从微观分子的角度对硝酸羟胺(HAN)基电控固体推进剂(Electrically Controlled Solid Propellants,ECSP)的性能参数进行模拟与计算。方法 利用分子表面静电势(ESP)对HAN分子2种可能的构型进行优化和稳定性分析。通过真空非周期性分子动力学模拟得到聚乙烯醇(PVA)分子稳定构型,并以HAN基ECSP的主要成分按一定比例构建凝胶模型。基于RESP(Restrained Electrostatic Potential)电荷生成更准确的凝胶模型拓扑文件,并进行凝胶模型的分子动力学模拟、模型稳定分析以及模型参数计算。结果 凝胶模型总能量相对平均值的周期性波动不超过7%。由于三维PVA链的包裹,H2O分子的扩散系数被大幅削弱。氢键分析和径向分布函数表明氢键键长主要分布在0.282 6 nm附近,PVA与H2O间的氢键较少,H2O与HAN、H2O与H2O之间的氢键较多。模型密度为1.405 g/cm³,与实验值吻合度高。在283、293、303 K下,HAN基ECSP凝胶模型的拉伸模量依次降低,剪切模量先增后减。在15 K/600 ps冷却速率下,HAN基ECSP凝胶模型的拉伸模量和剪切模量均增大。结论 ECSP制备结束后,冷却过程中的环境温度不宜过高,否则容易造成ECSP力学性能的快速下降,快速冷却可以提高ECSP的力学性能。     

2,4-dichlorophenoxyacetic acid (2,4-D) micropollutant herbicide removing from water using granular and powdered activated carbons: a comparison applied for water treatment and health safety

Abstract

Activated carbons are well-known porous materials as an effective adsorbent used for the removal of emerging contaminants, such as herbicides, which are increasingly present in water bodies. Most water treatment plants, specially in Brazil, are unable to completely remove such contaminants by the conventional process and advanced treatment using activated carbons is required. The aim of this paper was to verify the influence of the activated carbons granulometry and specific surface area on the 2,4-dichlorophenoxyacetic acid (2,4-D) herbicide removal efficiency using distilled-deionized water and filtered water collected from a conventional Water Treatment Plant. Commercial activated carbons samples used in this work were obtained from two different manufacturers. Activated carbons were analyzed by the specific surface area, pore size and volume distribution, nuclear magnetic resonance, infrared and x-ray spectroscopy, moisture, volatile matter and ash contents. Batch adsorption isotherms experiments were used and performed by Langmuir and Freundlich models. Granular and powdered activated carbons removed over 99% of 2,4-D in distilled water and near to 99% using filtered water. The activated carbons evaluated in this work presented high performance and played a key role in water treatment by removing 2,4-D herbicide, ensuring the protection of human health and the ecosystem.     

取代苯胺和苯酚类化合物对大型(Daphnia magna Straus)的定量结构-活性关系研究

研究了３６个取代苯胺和苯酚类化合物对大型溲的急性毒性，应用正辛醇／水分配系数，线性溶解能关系参数和分子连接性指数得出了该类化合物的定量构效关系方程，这些方程可以用来进行该化合物危害性初评。ＬＳＥＲ法得到的ＱＳＡＲ方程拟合效果较好，增大分子体积及偶极性－极化性，均可增大毒性，化合物与蛋白质等生物大分子的氢键键合作用是导致该类化合物毒性高于其基本毒性的原因。     

Characterization of aliphatic hydrocarbons in deep subsurface soils near the outskirts of Beijing, China

Thirty-nine deep subsurface soils( 150—180 cm depth) near the outskirts of Beijing were investagated. The concentrations including n-alkanes from C13 to C36, pristane and phytane were in the range of 0.60 to 170.10μg/g, with a median value of 4.26. Carbon preference index values for n-alkanes ranged from 1.08 to 2.98, with a median value of 1.48. The percentage contribution of “wax” nalkanes was in the range of 6.03%--46.22%. A predominance of odd/even carbon n-alkanes and unresolved complex mixtures with different shapes and ranges were frequently observed. Factor analysis reduced the data set into three principal components and confirming contributions from low ( 19.58% ), medium ( 20.49% ) molecular weight species and long-chain n-alkanes (43.41% ), respectively.Molecular biomarkers such as pristane, phytane, hopanes and steranes were detected. Based on the principal component analysis, the concentration profiles and molecular markers, it was found that the aliphatic hydrocarbons were from both biogenic and anthropogenic sources.     

Investigation of protein-styrene oxide adducts as a molecularbiomarker of human exposed to styrene

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珍稀植物濒危机制及保育策略中的营养条件

首先简要论述了珍稀植物濒危的原因、濒危机制的各种理论和研究方法，包括就地保护和迁地保护两个方面的保育策略的制定与实践。然后着重从营养条件的角度对这些理论和现状进行了分析。认为濒危物种在其历史演化过程中存在的脆弱环节以及活植物迁地保护的评价标准均与营养条件密切相关，营养条件可能是某些物种濒危机制中的一个重要组成部分；营养条件方面的研究可以为保护区设立的大小提出指导性意见；珍稀植物迁地保护过程中应密切关注营养条件的影响；营养条件在一定程度上决定了对某些物种保育策略的制定；将分子生物学与植物营养学的研究方法相结合，将能成为珍稀植物濒危机制及保育策略研究中的一种有效手段。     

Fungicidal activity and molecular modeling of fusarubin analogues from Fusarium oxysporum

Abstract

Fusarubin analogues of Fusarium oxysporum f. sp. ciceris were investigated for antifungal activity in vitro against five soil borne phytopathogenic fungi. 3-O-Methyl-8-O-methyl-fusarubin was inhibitory towards S. sclerotiorum (EC₅₀ 0.33?mmol L^?1) and Sclerotium rolfsii (EC₅₀ 0.38?mmol L^?1). A structure–antifungal activity relationship of fusarubin analogues was established from their activity performance. Possible mechanism of action of these compounds was studied using molecular docking and simulations against three target enzymes which revealed receptor ligand binding affinity. Docking of 3-O-methyl-8-O-methyl-fusarubin into the succinate dehydrogenase site revealed formation of salt bridge, hydrogen bond, π–anion, π–alkyl, and Van der Waals interactions.     

酶催化合成草浆木质素-对甲酚共聚物的研究

在反相微乳液体系 (十六烷基三甲基溴化铵 \正丁醇 \异辛烷 \水 )中 ,用辣根过氧化物酶催化合成木质素 对甲酚共聚物 ,证实了反应的可行性。红外光谱的结果表明 ,木质素与对甲酚发生了聚合反应 ,差示扫描量热分析的结果也表明 ,引入对甲酚改善了木质素的热性能 ,合成的共聚物最高分子量可达 189万     

激光散射技术及其对絮凝剂分子特性检测和性能研究

本文提出一种将激光散射技术应用于对絮凝剂性能研究的方法。综述了利用该技术可实现对絮凝剂胶体分子粒径、形态结构、粒径分布和重均分子量的精确测量 ,论述了激光散射技术在絮凝剂沉降性能的研究及絮凝剂改进提高方面的重要作用