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First principles calculation of redox potential for tetravalent actinides in molten LiCl-KCl eutectic based on vertical substitution and relaxation
期刊论文
ELECTROCHIMICA ACTA, 2019, 卷号: 293, 页码: 466-475
作者:
Zhang, Yu[1]
;
Song, Jia[2]
;
Li, Xuejiao[3]
;
Yan, Liuming[4]
;
Shi, Shuping[5]
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2019/04/22
First principles molecular dynamics
Molten salt mixture
Actinides
Redox potential
Thermodynamic integration
Therapeutic target database update 2018: enriched resource for facilitating bench-to-clinic research of targeted therapeutics
期刊论文
2018, 卷号: 46, 页码: D1121-D1127
作者:
Li, Ying Hong[1,2,4]
;
Yu, Chun Yan[1,2,4]
;
Li, Xiao Xu[1,2,4]
;
Zhang, Peng[1,2]
;
Tang, Jing[4]
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  |  
浏览/下载:34/0
  |  
提交时间:2019/11/30
Static and dynamic structure of Pu3+ in molten LiCl-KCl eutectic revealed by first-principles molecular dynamics simulations
期刊论文
MOLECULAR SIMULATION, 2018, 卷号: 44, 页码: 1353-1361
作者:
Shi, Shuping[1]
;
Li, Xuejiao[2]
;
Song, Jia[3]
;
Yan, Liuming[4]
;
Jiang, Tao[5]
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/04/22
LiCl-KCl-PuCl3
first-principles molecular dynamics
transport properties
van Hove correlation function
pyroprocessing of spent nuclear fuels
Astonishing synergetic effect of proton conducting between phosphonic acid groups and triazolyl groups tethered simultaneously on poly(ether sulfone) backbone
期刊论文
SOLID STATE IONICS, 2018, 卷号: 320, 页码: 100-112
作者:
Zeng, Guangbo[1]
;
Yue, Baohua[2]
;
Li, Xuejiao[3]
;
Yan, Liuming[4]
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/04/22
Proton exchange membrane
Poly(ether sulfone)
Phosphonic acid
1H-1
2
3-triazolyl
Synergetic effect
Hydrogen bond
Therapeutic target database update 2018: enriched resource for facilitating bench-to-clinic research of targeted therapeutics.
期刊论文
2017
作者:
Li, Ying Hong[1,2]
;
Yu, Chun Yan[1,2]
;
Li, Xiao Xu[1,2]
;
Zhang, Peng[1]
;
Tang, Jing[2]
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/11/30
Pyroprocessing of spent nuclear fuels: Theoretical calculations and multiscale molecular simulations of solute behavior in molten salts
期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:
Li, Xuejiao[1]
;
Yan, Liuming[2]
;
Song, Jia[3]
;
Shi, Shuping[4]
;
Yue, Baohua[5]
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/04/24
Towards the calculations of redox potentials in molten LiCl-KCl eutectic by ensemble averages based on first principles molecular dynamics
期刊论文
ELECTROCHIMICA ACTA, 2017, 卷号: 248, 页码: 462-469
作者:
Song, Jia[1]
;
Li, Xuejiao[2]
;
Shi, Shuping[3]
;
Yan, Liuming[4]
;
Jiang, Tao[5]
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/04/24
Ensemble average
First principles molecular dynamics
Redox potential
Molten salt
Spent nuclear fuel
Self-diffusion coefficient
Ionic conductivity
Viscosity
On the First Principles Calculation of Redox Potential in Molten LiCl-KCl Eutectic Based on Adiabatic Substitution
期刊论文
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2017, 卷号: 64, 页码: II846-II853
作者:
Song, Jia[1]
;
Li, Xuejiao[2]
;
Zhang, Yu[3]
;
Shi, Shuping[4]
;
Yan, Liuming[5]
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/04/24
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
MOLECULAR SIMULATION, 2017, 卷号: 43, 页码: 1307-1314
作者:
Li, Xuejiao[1]
;
Yan, Liuming[2]
;
Yue, Baohua[3]
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/04/24
Poisson-Boltzmann equation
finite element analysis
nanophase separation
space charge distribution
acid-base composite proton exchange membrane
First-principles molecular dynamics modeling of UCl3 in LiCl-KCl eutectic
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2017, 卷号: 234, 页码: 279-286
作者:
Song, Jia[1]
;
Shi, Shuping[2]
;
Li, Xuejiao[3]
;
Yan, Liuming[4]
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/04/24
Molecular dynamics
First principles molecular dynamics
LiCl-KCl eutectic
UCl3
Molten salt
Pyroprocessing
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