分子动力学模拟研究纳米孔道中受限水的自扩散

利用分子动力学模拟技术考察受限于3种不同材料的纳米孔道(单壁碳管、硼氮管、铁原子孔道)中水分子的静态结构与扩散动力学,计算孔道中水分子沿轴向的自扩散系数Dz,讨论孔道截面尺寸、形状以及组成材料的变化对水分子扩散动力学的影响.结果表明,水分子的轴向自扩散系数随孔道半径的增大而减小,光滑的孔道壁有利于水分子的运输.在3种孔道限制体中,水分子在单壁碳纳米管内的自扩散系数最大.     

N’-[(4,6-二甲氧基)-嘧啶-2-基]-N-[2-(2,4-二氯苯氧丙酰基)]硫脲的结构解析

报道了一个4,6-二甲氧基嘧啶取代的硫脲的分子结构和二维构筑体系.在这个分子中,通过强分子内氢键锁硫脲的3个主要片段促使分子呈现近平面结构;不同类型的弱分子间C-H—S和C-H—O氢键导致分子形成不同类型的二聚单元;这些二聚单元结合分子间的偶极-偶极促使分子呈现不同类型的席状体系;另外,π-π堆积和氯／氯间紧密相互作用导致嘧啶取代的硫脲分子呈现高度有序的交错层的自聚集体系.     

关于不锈钢压力容器防污染及酸洗、钝化的问题

不锈钢材料在加工过程中会出现黑色、黄色的氧化皮,为了提高不锈钢压力容器的外观和耐蚀性,加工过程中的不锈钢压力容器零件等需进行防污染处理,完工后不锈钢压力容器需进行酸洗、钝化。     

Correlations for the ignition delay times of hydrogen/air mixtures

Correlations for the ignition delay times of hydrogen/air mixtures were developed using the method of High Dimensional Model Representation (HDMR).The hydrogen/air ignition delay times for initial conditions over a wide range of temperatures from 800 to 1600 K,pressures from 0.1 to 100 atm,and equivalence ratios from 0.2 to 10 were first calculated utilizing the full chemical mechanism.Correlations were then developed based on these ignition delay times.Two forms of correlations were constructed:the first one is an overall general model covering the whole range of the initial conditions;while the second one is a piecewise correlation model valid for initial conditions within different sub-domains.The performance of these correlations was studied through comparison with results from the full chemical mechanism as well as experimental data.It was shown that these correlations work well over the whole range of initial conditions and that the accuracy can be significantly improved by using different piecewise correlations for different sub-domains.Therefore,piecewise correlations can be used as an effective replacement for the full mechanism when the prediction of chemical time scale is needed in certain combustion modeling.     

N,N-二甲基乙酰胺的氢键效应

采用密度泛函理论在B3LYP/6-31++G(d,p)水平上对水、甲醇、苯胺、氯仿与N,N-二甲基乙酰胺分子形成的1∶1气相氢键复合物进行计算研究.结果表明,4种物质与N,N-二甲基乙酰胺形成的复合物存在氢键,表现为羰基氧原子的孤对电子与H-X(X=O,N,C)反键轨道的相互作用.氢键的形成使C=O和H-X的伸缩振动频...     

锂离子二次电池铜锡合金负极研究进展

与碳负极材料相比,锡基合金材料具有高容量、高密度的优势,有望成为新一代高容量锂离子电池的首选负极材料。Cu-Sn合金是研究最为广泛的锡基合金材料之一。综述了近年来该领域的研究进展,并对其发展方向进行了展望。     

原子核液-气相变的实验观察

1IntroductionPhase transition and critical phenomenon are extensively debatable subjects in the natural sciences.Re-cently,the same concept was introduced into the astronomical objects[1]as well as the microscopic systems,such as in atomic cluster[2]and n…     

低盐胁迫对坛紫菜(Pyropia haitanensis)离子转运的影响

从离子实时动态转运的角度出发,分析坛紫菜应答低盐胁迫的策略.研究结果表明:1)坛紫菜在正常状态下吸收K+、Na+以维持自身稳态;在低盐胁迫下,坛紫菜藻体的Na+显著外排,以积极应对外界低渗环境,同时,藻体的K+虽然有一定流失,但显著低于高盐胁迫条件下的K+外排幅度,使坛紫菜能够维持较高的K+/Na+,从而保证坛紫菜可以...     

La-Mg-Ni基合金储氢性能的研究

采用高频感应熔炼制备La0.7Ca0.3Ni2.8-xMgx(x=0.1、0.2、0.3、0.4)合金,进行X射线衍射(XRD)实验,气相储氢性能测试和电化学性能测试,分析Mg部分替代Ni对合金的储氢和电化学性能的影响。分析结果表明,合金具有多相结构,当x=0.1、0.3时,合金的主相是CaCu5-型结构的LaNi5相,当x=0.2、0.4时,合金的主相是AB2-型Laves相LaNi2相。随x=0.1、0.2、0.3、0.4合金电极的放电容量(mAh/g)依次为244.7、140.8、257.6、164。当x=0.1时,在2MPa氢压、25℃时,合金La0.7Ca0.3Ni2.7Mg0.1的储氢量达到1.1wt%。     

罗丹明6G荧光猝灭法测定Hg2+离子

在PVA-124存在下,Hg2 与KI和罗丹明6G形成稳定的多元离子缔合物,并使罗丹明6G发生荧光猝灭,据此建立了测定Hg2 的荧光猝灭分析方法.方法的线性范围为4~60μg/L,检出限为2.5μg/L,用于水中Hg2 的测定,结果令人满意.