2022
DOI: 10.3390/liquids2030015
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations

Abstract: Hydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the dominant form of Zn(II) in an aqueous solution, there is a non-negligible contrib… Show more

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Cited by 3 publications
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“…[ 51 ] The residence time of immobile water molecules in cellulose can be longer than 10 µs, [ 51 ] whereas the residence time for first hydration shell water molecules of Zn 2+ is known to be between 100 ps and 5 ns, [ 47,52 ] and perhaps closer to lower limit according to some studies. [ 53 ] Therefore, this immobilization of water molecules by cellulose acting as an anchoring shell can explain the good electrochemical performance of Cellyte‐4.5. Water molecules even though fully solvated around the Zn 2+ ions, are likely unable to exit the polymer electrolyte‐electrode interface due to anchoring by cellulose, thereby minimizing the parasitic water activity and side reactions that can occur on the Zn anode (Figure 4c).…”
Section: Resultsmentioning
confidence: 99%
“…[ 51 ] The residence time of immobile water molecules in cellulose can be longer than 10 µs, [ 51 ] whereas the residence time for first hydration shell water molecules of Zn 2+ is known to be between 100 ps and 5 ns, [ 47,52 ] and perhaps closer to lower limit according to some studies. [ 53 ] Therefore, this immobilization of water molecules by cellulose acting as an anchoring shell can explain the good electrochemical performance of Cellyte‐4.5. Water molecules even though fully solvated around the Zn 2+ ions, are likely unable to exit the polymer electrolyte‐electrode interface due to anchoring by cellulose, thereby minimizing the parasitic water activity and side reactions that can occur on the Zn anode (Figure 4c).…”
Section: Resultsmentioning
confidence: 99%