Elucidation of the structures of aluminate ions during the dissolution of gibbsite in choline and verification of hydrated ion model

2021 ◽  
Vol 771 ◽  
pp. 138484
Author(s):  
Jianwei Guo ◽  
Zhihao Shi ◽  
Zhenjie Cui ◽  
Zhi Wang ◽  
Jianwei Cao ◽  
...  
Keyword(s):  
Hydrated Ion

Transfer Free Energy of Micro-hydrated Ion Clusters from Water into Acetonitrile Solvent

2021 ◽  
pp. 116561
Author(s):  
Weiqiang Tang ◽  
Zijiang Dou ◽  
Yu Li ◽  
Xiaofei Xu ◽  
Shuangliang Zhao
Keyword(s):  
Free Energy ◽  
Transfer Free Energy ◽  
Ion Clusters ◽  
Hydrated Ion

scholarly journals A Molecular Dynamic Simulation of Hydrated Proton Transfer in Perfluorosulfonate Ionomer Membranes (Nafion 117)

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Hong Sun ◽  
Mingfu Yu ◽  
Zhijie Li ◽  
Saif Almheiri
Keyword(s):  
Electric Field ◽  
Proton Transfer ◽  
Molecular Dynamic Simulation ◽  
Water Content ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Molecular Diffusion ◽  
Free Water ◽  
Interaction Force ◽  
Hydrated Ion

A molecular dynamic model based on Lennard-Jones Potential, the interaction force between two particles, molecular diffusion, and radial distribution function (RDF) is presented. The diffusion of the hydrated ion, triggered by both Grotthuss and vehicle mechanisms, is used to study the proton transfer in Nafion 117. The hydrated ion transfer mechanisms and the effects of the temperature, the water content in the membrane, and the electric field on the diffusion of the hydrated ion are analyzed. The molecular dynamic simulation results are in good agreement with those reported in the literature. The modeling results show that when the water content in Nafion 117 is low, H3O+is the main transfer ion among the different hydrated ions. However, at higher water content, the hydrated ion in the form of H+(H2O)2is the main transfer ion. It is also found that the negatively charged sulfonic acid group as the fortified point facilitates the proton transfer in Nafion 117 better than the free water molecule. The diffusion of the hydrated ion can be improved by increasing the cell temperature, the water content in Nafion, and the electric field intensity.

Electrochromic iontronic devices based on nanoscale cell membrane-inspired hydrated ion channels in Nafion solid polyelectrolyte

2020 ◽  
Vol 128 (6) ◽  
pp. 68001
Author(s):  
Bo Li ◽  
Jinge Ma ◽  
Yanjie Wang ◽  
Huajing Fang ◽  
Guimin Chen
Keyword(s):  
Ion Channels ◽  
Cell Membrane ◽  
Hydrated Ion

Hydrated-ion ordering in electrical double layers

2012 ◽  
Vol 14 (17) ◽  
pp. 6085 ◽  
Author(s):  
Rosa M. Espinosa-Marzal ◽  
Tanja Drobek ◽  
Tobias Balmer ◽  
Manfred P. Heuberger
Keyword(s):  
Double Layers ◽  
Electrical Double Layers ◽  
Hydrated Ion
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