Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study

Aydin, Fikret; Zhan, Cheng; Ritt, Cody; Epsztein, Razi; Elimelech, Menachem; Schwegler, Eric; Pham, Tuan Anh

doi:10.1039/c9cp06163k

Title: Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study

Journal Article · 07 January 2020 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/c9cp06163k · OSTI ID:1767695

Aydin, Fikret ^[1]; Zhan, Cheng ^[2];

^[3]; Epsztein, Razi ^[4];

^[3]; Schwegler, Eric ^[2];

^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); OSTI
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Yale Univ., New Haven, CT (United States)
Yale Univ., New Haven, CT (United States); Technion-Israel Institute of Technology, Haifa (Israel)

Understanding ion solvation in liquid water is critical in optimizing materials for a wide variety of emerging technologies, including water desalination and purification. Here, we report a systematic investigation and comparison of solvated K⁺ and NH₄⁺ using first-principles molecular dynamics simulations. Our simulations reveal a strong analogy in the solvation properties of the two ions, including the size of the solvation shell as well as the solvation strength. On the other hand, we find that the local water structure in the ion solvation is significantly different; specifically, NH₄⁺ yields a smaller number of water molecules and a more ordered water structure in the first solvation shell due to the formation of hydrogen bonds between the ion and water molecules. Finally, our simulations indicate that a comparable solvation strength of the two ions is a result of an interplay between the nature of ion–water interaction and number of water molecules that can be accommodated in the ion solvation shell.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). The Center for Enhanced Nanofluidic Transport (CENT); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344; SC0019112

OSTI ID:: 1767695

Report Number(s):: LLNL-JRNL-798202

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 4 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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