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Sr^(2+)和Ba^(2+)水分子体系结构和结合能的从头算和ABEEM/MM研究 被引量:11
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作者 刘燕 王芳芳 +3 位作者 于春阳 刘翠 宫利东 杨忠志 《物理化学学报》 SCIE CAS CSCD 北大核心 2011年第2期379-387,共9页
应用从头算方法和ABEEM/MM浮动电荷分子力场,研究了水合碱土离子团簇Sr2+/Ba2+(H2O)n(n=1-6),构建了离子-水相互作用的ABEEM/MM势能函数,获得了水合离子团簇的稳定结构,计算了结合能.计算结果表明,ABEEM/MM方法的结果和从头算方法的结... 应用从头算方法和ABEEM/MM浮动电荷分子力场,研究了水合碱土离子团簇Sr2+/Ba2+(H2O)n(n=1-6),构建了离子-水相互作用的ABEEM/MM势能函数,获得了水合离子团簇的稳定结构,计算了结合能.计算结果表明,ABEEM/MM方法的结果和从头算方法的结果有很好的一致性.进一步应用ABEEM/MM对Sr2+和Ba2+水溶液进行了分子动力学模拟.对Sr2+水溶液,得到的Sr2+-水中氧原子的径向分布函数的第一和第二最高峰分别位于0.257和0.464nm处,第一和第二水合层的配位水分子数分别为9.2和11.4;对Ba2+水溶液,得到的Ba2+与水中氧原子的径向分布函数的第一和第二最高峰分别位于0.269和0.467nm处,第一和第二水合层的配位水分子数分别为9.9和12.4.这与实验值或其它理论模拟结果有较好的一致性.对比外层的水分子,金属离子的极化作用使得溶液中第一水合层中水分子的O―H键长增长,HOH键角减小. 展开更多
关键词 水合金属离子团簇 离子溶剂化 从头算方法 ABEEM/MM浮动电荷分子力场 相互作用能
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M(H_2O)_(1~4)(M=Li^+,Na^+,Be^(2+)和Mg^(2+))的分子形貌理论研究 被引量:1
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作者 赵东霞 朱尊伟 杨忠志 《辽宁师范大学学报(自然科学版)》 CAS 2017年第3期337-341,共5页
金属离子与水分子的相互作用机理,对理解含金属离子生物分子的结构和功能具有指导意义.以M(H_2O)_(1~4)(M=Li^+,Na+,Be^(2+)和Mg^(2+))为模型分子,基于分子中单电子受到的作用势,绘制了各个体系的分子形貌.结果表明:在内禀特征轮廓上,... 金属离子与水分子的相互作用机理,对理解含金属离子生物分子的结构和功能具有指导意义.以M(H_2O)_(1~4)(M=Li^+,Na+,Be^(2+)和Mg^(2+))为模型分子,基于分子中单电子受到的作用势,绘制了各个体系的分子形貌.结果表明:在内禀特征轮廓上,电子密度最大值出现在氧原子附近,而最小值出现在金属离子附近.计算了各个体系金属离子和氧原子之间,化学键键心处的PAEM值以及电子密度临界点的电子密度.为了分析水分子与金属离子结合的强弱程度,计算了各体系的连续结合能.结果显示,键心处PAEM值和连续结合能具有线性关系.对讨论金属离子与其他分子之间的相互作用,有参考价值. 展开更多
关键词 单电子作用势 分子形貌 DPB 连续结合能 水合金属离子
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内嵌富勒烯[M@C_(70)](M=Li,Na,K,Be,Mg,Ca)与[Mg(H_2O)_6]^(2+)相互作用的密度泛函理论研究 被引量:1
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作者 张坚 刘建宏 张宇鸿 《原子与分子物理学报》 CAS CSCD 北大核心 2016年第2期273-279,共7页
使用密度泛函理论方法,对内嵌多种碱金属及碱土金属原子(M=Li,Na,K,Be,Mg,Ca)的富勒烯C70与水合Mg(II)离子之间的相互作用进行了理论研究.首先对各原子(M=Li,Na,K,Be,Mg,Ca)嵌入C70后的形成能进行了讨论,之后计算了[M@C70]各体系与[Mg(H... 使用密度泛函理论方法,对内嵌多种碱金属及碱土金属原子(M=Li,Na,K,Be,Mg,Ca)的富勒烯C70与水合Mg(II)离子之间的相互作用进行了理论研究.首先对各原子(M=Li,Na,K,Be,Mg,Ca)嵌入C70后的形成能进行了讨论,之后计算了[M@C70]各体系与[Mg(H_2O)6]2^+的相互作用能,并采用自然键轨道理论(NBO)研究了电荷转移的情况,最后进行了电子密度拓扑分析.结果表明,内嵌原子半径越大,[M@C70]各体系的热力学稳定性就越高,转移至[Mg(H_2O)6]2^+的电荷也随之增加,二者之间的相互作用属于闭壳层相互作用及共价作用. 展开更多
关键词 密度泛函理论 内嵌富勒烯 水合金属离子 电子密度拓扑参数
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Purification of Organic Wastewater Containing Cu^(2+) and Cr^(3+) by a Combined Process of Micro Electrolysis and Biofilm 被引量:16
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作者 李天成 姜斌 +3 位作者 冯霞 王大为 袁绍军 李鑫钢 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2003年第2期146-150,共5页
A complex process of micro electrolysis and biofilm was developed to continuously treat organic wastew-aters containing heavy metal ions such as Cu2+ and Or3+, and the relevant purifying mechanism was also addressed. ... A complex process of micro electrolysis and biofilm was developed to continuously treat organic wastew-aters containing heavy metal ions such as Cu2+ and Or3+, and the relevant purifying mechanism was also addressed. In detail, organic materials in wastewater could be consumed as nutritious source by biofilm composed of aerobes and anaerobes. However, for heavy metal ions (Cu2+, Cr3+), part was removed by electrodeposition, and some was adsorbed on biofilm. In order to compare with the combined process of micro electrolysis and biofilm, the experimental data of micro electrolysis process (intermittent) or biofilm process (continuous) were provided, and the kinetic data of C6H12O6 (glucose) biodegradation by cultured microbes or acclimated microbes were also obtained. These experimental results indicated that for wastewater initially consisted of CeH12O6 (500mg-L-1), Cu2+ and Cr3+ (10mg-L-1), after treatment, its concentrations of C6H12O6, Cu2+ and Cr3+ were lowered to the level of 55-65mg.L^1, and less than 1mg-L-1, respectively. And the industrial reused water standards could be met by treated wastewater. 展开更多
关键词 ELECTRODEPOSITION BIOFILM heavy metal ions organic materials BIODEGRADATION
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金属活动性顺序不能作为置换反应速度的判据 被引量:2
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作者 胡武亭 钱博 《中学化学教学参考》 1994年第5期39-40,共2页
一、排列金属活动性顺序的依据 现行初中化学课本(人教版)中,排列的金属化学活动性顺序为: 金属活动性由强逐渐减弱 这个顺序是依据水溶液中金属的单质与其稳定的离子所组成电极的标准电极电位的大小排列的。
关键词 活动性顺序 置换反应 标准电极电位 初中化学 水合金属离子 标准态 小排列 热力学数据 超电压 氧化一还原反应
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Double layered,one-pot hydrothermal synthesis of M-TiO_2(M=Fe^(3+),Ni^(2+),Cu^(2+)and Co^(2+)) and their application in photocatalysis 被引量:4
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作者 CHEN YingYing XIE YongBing +3 位作者 YANG Jun CAO HongBin LIU Hui ZHANG Yi 《Science China Chemistry》 SCIE EI CAS 2013年第12期1783-1789,共7页
A double layered, one-pot hydrothermal method was adopted in this work to prepare transition metal ions (Fe3+, Ni2+, Cu2+ and Co2+) doped TiO〉 The morphology and chemical properties of TiO2 and the status of me... A double layered, one-pot hydrothermal method was adopted in this work to prepare transition metal ions (Fe3+, Ni2+, Cu2+ and Co2+) doped TiO〉 The morphology and chemical properties of TiO2 and the status of metal ions were characterized with XRD, TEM, BET, UV-Vis and XPS analysis. TEM images show that the obtained TiO2 was very uniform with an average particle size of 10.4 nm. XPS, TEM and XRD results show that transitional metals were doped onto TiO2 in the form of ions. Photocatalytic decomposition of oxalic acid under UV illumination and methylene blue degradation under visible light on these materials were conducted, respectively. The results reveal that Cu2+-TiO2 and C02+-TiO2 showed a highest activity under UV and visible light illumination, respectively, and they were both more active than commercial P25 TiO2. With this special design of double layers, the hydrolysis of titanium precursor in the system with water can be easily controlled and metal ions are simply doped. This strategy can be further applied to synthesize metal ion doped TiO2 using various metal precursors with controllable amounts, and thus lead to better optimization of highly active photocatalyst. 展开更多
关键词 double layered hydrothermal synthesis metal ions doped Ti02 PHOTOCATALYSIS
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One-step synthesis of fluorescent hydroxyls-coated carbon dots with hydrothermal reaction and its application to optical sensing of metal ions 被引量:22
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作者 LIU LiQin LI YuanFang +2 位作者 ZHAN Lei LIU Yue HUANG ChengZhi 《Science China Chemistry》 SCIE EI CAS 2011年第8期1342-1347,共6页
Carbon dots (CDs) with average diameter of 3.1 ± 0.5 nm were facilely synthesized with candle soot through hydrothermal reaction in sodium hydroxide aqueous solution. The as-prepared CDs were covered with a lot o... Carbon dots (CDs) with average diameter of 3.1 ± 0.5 nm were facilely synthesized with candle soot through hydrothermal reaction in sodium hydroxide aqueous solution. The as-prepared CDs were covered with a lot of hydroxyls, possessed properties of good water-solubility, anti-photobleaching, salt tolerance, and low cytotoxicity, and had a fluorescence quantum yield (QY) of about 5.5%. The fluorescence of the hydroxyls-coated CDs could be selectively quenched by metal ions such as Cr3+, Al3+ and Fe3+, which is because these metals can easily combine with the hydroxyl groups on the surface of CDs and induce aggregation of hydroxyls-coated CDs. Experiments showed that the quenching of Cr3+ had a Sterm-Volmer constant of 1.03 × 107 M-1 with a liner range of 1.0-25.0 μM and detection limit of 60 nM (3σ). 展开更多
关键词 carbon dots FLUORESCENCE quantum yield CYTOTOXICITY metal ions
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Highly oxidized graphene with enhanced fluorescence and its direct fluorescence visualization
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作者 WENG ZhuLin XU Zhen GAO Chao 《Science China Chemistry》 SCIE EI CAS 2014年第4期605-614,共10页
We prepared hyper-oxidized graphene(HOG) as a form of graphene derivative by additional oxidation of graphene oxide(GO) sheets. HOG, which formed more functional groups and isolated conjugated clusters on the sheets, ... We prepared hyper-oxidized graphene(HOG) as a form of graphene derivative by additional oxidation of graphene oxide(GO) sheets. HOG, which formed more functional groups and isolated conjugated clusters on the sheets, accordingly showed high solubility in water and alcohols, high transmittance and film transparence, longer fluorescence decay constant time, and enhanced fluorescence in states of solution and solid. By contrast, GO has much weaker fluorescence in solution and its fluorescence is totally quenched in solid. The influences of concentration, metallic ions, and pH on HOG fluorescence in aqueous solution were also investigated in detail. Due to HOG's strong fluorescence, direct visualization was realized on substrates and in solution. In addition, direct 3D fluorescence visualizations of HOG phase in polymer composites were achieved. These results show the great potential of HOG in a broad range of applications, from biological labeling, probes, and drug carriers to highperformance composites and nanomanipulation. 展开更多
关键词 highly oxidized graphene enhanced fluorescence fluorescent visualization
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