锕系元素熔盐体系的多尺度模拟研究及其在第四代反应堆系统中的应用

21573143
2015
B0302.化学模拟与应用
严六明
面上项目
研究员
上海大学
64万元
多尺度模拟;密度泛函理论计算;分子动力学模拟;锕系元素熔盐;第四代反应堆
2016-01-01到2019-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 First-principles molecular dynamics modeling of UCl3 in LiCl-KCl eutectic 期刊论文 Song J.;Shi S.;Li X.;Yan L.
2 Astonishing synergetic effect of proton conducting between phosphonic acid groups and triazolyl groups tethered simultaneously on poly(ether sulfone) backbone 期刊论文 Zeng Guangbo;Yue Baohua;Li Xuejiao;Yan Liuming
3 Towards the calculations of redox potentials in molten LiCl-KCl eutectic by ensemble averages based on first principles molecular dynamics 期刊论文 Song J.;Li X.;Shi S.;Yan L.;Jiang T.;Peng S.
4 First principles calculation of redox potential for tetravalent actinides in molten LiCl–KCl eutectic based on vertical substitution and relaxation 期刊论文 Zhang Yu;Song Jia;Li Xuejiao;Yan Liuming;Shi Shuping;Jiang Tao;Peng Shuming
5 Improved performance of acid-base composite of phosphonic acid functionalized polysulfone and triazolyl functionalized polysulfone for PEM fuel cells 期刊论文 Yue Baohua;Zeng Guangbo;Zhang Yepei;Tao Sheng;Zhang Xiaoming;Yan Liuming
6 Unifying the diffusion coefficients of lanthanides and actinides in binary molten salt mixtures: A data review 期刊论文 Li Xuejiao;Zhang Yu;Yue Baohua;Yan Liuming;Jiang Tao;Li Xuejiao
7 Hydrogenation of graphene nanoflakes and C–H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study 期刊论文 Tao S.;Liu H.-T.;Yan L.-M.;Yue B.-H.;Li A.-J.
8 Static and dynamic structure of Pu3+in molten LiCl-KCl eutectic revealed by first-principles molecular dynamics simulations 期刊论文 Shi Shuping;Li Xuejiao;Song Jia;Yan Liuming;Jiang Tao;Peng Shuming
9 Dynamic fluctuation of U3+ coordination structure in the molten LiCl-KCl eutectic via first principles molecular dynamics simulations 期刊论文 Li X.;Song J.;Shi S.;Yan L.;Zhang Z.;Jiang T.;Peng S.
10 Improving the comprehensive performances of phosphonic acid functionalized poly(ether sulfone) by compositing with 1H-1,2,3-triazol-4-yl functionalized poly(ether sulfone) 期刊论文 Zhang X.;Yue B.;Yan L.;Zeng G.;Tao S.
11 On the first principles calculation of redox potential in molten LiCl-KCl eutectic based on adiabatic substitution 期刊论文 Song J.;Li X.;Zhang Y.;Shi S.;Yan L.;Jiang T.;Peng S.
12 第一性原理分子动力学模拟研究锕系元素在熔盐体系中的电化学性质 会议论文 严六明;张宇;石淑萍;李雪娇;宋佳
13 Improving the Overall Characteristics of Proton Exchange Membranes via Nanophase Separation Technologies: A Progress Review 期刊论文 Hu Y.;Li X.;Yan L.;Yue B.
14 Proton Transport and Design of Proton Electrolyte Membranes for Direct Alcohol Fuel Cells 专著 Yan Liuming;Yue Baohua
15 Maleimide: A potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations 期刊论文 Li Xuejiao;Yan Liuming;Yue Baohua
16 Applications of NMR Techniques in the Development and Operation of Proton Exchange Membrane Fuel Cells 期刊论文 Yan Liuming;Hu Yidong;Zhang Xiaoming;Yue Baohua
17 熔盐体系中金属离子配位结构与还原电位的第一性原理计算 会议论文 王兆敏;严六明
18 Building block candidates for the design of proton exchange membranes: Maleimide and its homologues 期刊论文 Li X.;Yan L.;Yue B.
19 离子液体中锕系元素Np离子还原电位的密度泛函理论计算 会议论文 王兆敏;严六明
20 Finite element analysis of the Poisson-Boltzmann equation coupled with chemical equilibriums: Redistribution and transport of protons in nanophase separated polymeric acid-base proton exchange membranes 期刊论文 Li X.;Yan L.;Yue B.
21 多尺度模拟方法研究干法处理乏燃料过程中的基础物理化学问题 会议论文 严六明;石淑萍;宋佳;岳宝华
22 Drifting proton transport by nanophase separation induced intrinsic electric field in polymer electrolyte material under anhydrous state 会议论文 Hu Yidong;Yan Liuming;Yue Baohua
23 A density functional theory protocol for the calculation of redox potentials of copper complexes. 期刊论文 Yan Liuming;Lu Yi;Li Xuejiao
24 Proton conducting composite membranes based on sulfonated polysulfone and polysulfone-g-(phosphonated polystyrene) via controlled atom-transfer radical polymerization for fuel cell applications 期刊论文 Yu Lesi;Yue Baohua;Yan Liuming;Zhao Hongbin;Zhang Jiujun
25 Pyroprocessing of spent nuclear fuels: Theoretical calculations and multiscale molecular simulations of solute behavior in molten salts 会议论文 Li Xuejiao;Yan Liuming;Song Jia;Shi Shuping;Yue Baohua
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