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国家自然科学基金(21207051)

作品数:5 被引量:15H指数:2
相关作者:张秀荣宋玉君潘建明黄卫红欧红香更多>>
相关机构:江苏科技大学常州大学江苏大学更多>>
发文基金:国家自然科学基金中国博士后科学基金国家重点基础研究发展计划更多>>
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5 条 记 录,以下是 1-6
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W_nH_2(n=1-6)团簇结构与性能的理论研究
2015年
采用密度泛函理论中的B3LYP方法在LANL2DZ基组水平上对H_2与W_n(n=1-6)团簇的相互作用进行了计算研究。结果表明,W_nH_2体系的最低能量结构是H2分子的解离性吸附,基本是在W_n团簇最低能量结构的基础上吸附H原子生长而成,说明吸附H原子未改变W_n(n=1-6)团簇的结构和形状;W_nH_2团簇的稳定性比W_n团簇要好;NBO分析表明,W原子比H原子对电荷调节能力稍强,较易与其他原子作用形成新的混合团簇。
郑翔宇张秀荣陈晨胡高康
关键词:电子性质密度泛函
异质富勒烯C18X2(X=B、N)的结构与稳定性
采用密度泛函理论(Density Functional Theory)中的B3LYP方法,在LANL2DZ基组水平上对CX(X=B、N)分子的各种可能构型进行了几何参数全优化,得到了它们的基态构型;并对基态构型的平均结合...
戴婷婷霍培英余吉彩刘欢宋彦霞张秀荣
关键词:密度泛函理论
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酵母/硅复合材料对铈(Ⅲ)的吸附性能及机理被引量:2
2013年
利用溶胶-凝胶法制备酵母/硅复合材料,研究了其对水溶液中铈离子的吸附行为.通过静态吸附试验,考察了初始pH值、吸附时间、初始质量浓度、温度和共存离子等因素对吸附性能的影响.从动力学、等温吸附方面对吸附过程进行了分析,并通过傅里叶变换红外光谱和透射电镜探讨了吸附机理.研究结果表明:pH=5.5时,吸附效果最佳;吸附量随初始质量浓度的增加而增加,随着温度的升高而增大;120 min后吸附过程趋于平衡;共存离子对铈的吸附影响不大.准二级动力学方程较好地描述了酵母/硅复合材料对铈的吸附动力学行为.Langmuir吸附等温模型能更好地描述吸附材料的吸附平衡性能,表明该吸附属于单分子层吸附,298 K时,最大吸附量为36.1 mg.g-1.
黄卫红宋玉君欧红香卞维柏潘建明
关键词:酵母动力学
Fabrication and evaluation of molecularly imprinted regenerated cellulose composite membranes via atom transfer radical polymerization被引量:9
2014年
A simple and effective method for surface molecularly imprinted composite membranes (MICMs) for artemisinin (Ars) based on regenerated cellulose membranes was first prepared through surface- initiated atom transfer radical polymerization (ATRP), and the as-prepared MICMs were then evaluated as adsorbents for selective recognition and separation of Ars molecules. Batch rebinding studies were conducted to determine the specific adsorption equilibrium, kinetics and selective permeation performance. The adsorption capacity of MICMs toward Ars by the Langmuir isotherm model was 2.008 mgg-1, which was nearly 5.0 times higher than non-molecularly imprinted composite membranes (NICMs). The kinetic property of MICMs was well-fitted by the pseudo-second-order rate equation. The selective permeation experiments were successfully investigated to prove the excellent selective permeation performance for Ars than the competitive analog (artemether).
Yi-Lin WuYong-Sheng YanJian-Ming PanXiao-Hui DaiWei-Dong ShiMin-Jia Meng
关键词:ARTEMISININ
(OsH_2)_n(n=1~5)团簇结构稳定性与磁学性质的理论研究被引量:1
2015年
采用密度泛函理论,在广义梯度近似(GGA)下对(Os H2)n(n=1~5)团簇的可能构型进行几何参数全优化,得到基态结构,并对基态结构的平均结合能(Eb)、能量二阶差分(Δ2E)、磁矩和态密度等进行计算.结果表明:(Os H2)n(n=1~5)团簇趋向于形成空间三维结构,Os与H之间有较强的相互作用,并且Os H2的基态结构可以看作是(Os H2)n(n=1~5)团簇结构的基本组成单元;(Os H2)4团簇稳定性较好,只有(Os H2)5基态结构呈反铁磁性耦合,团簇的磁矩主要来源于Os原子的d轨道.
张秀荣罗敏郭文录
关键词:密度泛函理论
Molecularly imprinted open porous membranes made from Pickering W/O HIPEs for selective adsorption and separation of methyl 4-hydroxybenzoate被引量:3
2015年
In this study, novel molecularly imprinted open porous membranes(MIOPMs) were prepared using the Pickering HIPEs template method and molecular imprinting technology for selective adsorption and separation of methyl 4-hydroxybenzoate(M4HB). The template M4 HB, functional monomers,crosslinker and plastifier 2-ethylhexyl acrylate(2-EHA) were contained in the oil phase. Hydrophobic silica nanoparticles(HNP-SiO2) were employed as a stabilizer to establish stable W/O Pickering HIPEs with nonionic surfactant sorbitantrioleate(Span 85). The results of SEM and FTIR indicated that the optimal MIOPMs were prepared successfully and possessed open and interconnecting pores. Then, the MIOPMs were used as sorbents for M4 HB. The correlation coefficient(R^2) values for the Langmuir–Freundlich isotherm model and pseudo-second-order kinetic model fitting to the adsorption equilibrium and kinetic data respectively were all higher than 0.95. The maximum adsorption capacity and the time of rapid adsorption for MIOPM4 were 4.146 mg g^-1 and 100 min, respectively. In addition, the permeability separation factor of MIOPMs for M4 HB compared to a structurally related analog methyl2-hydroxybenzoate(M2HB) could reach 3.122.
Hong-Yu LuoMin ZhangNai-Chao SiMin-Jia MengLi YanWen-Jing ZhuChun-Xiang Li
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