First solvation shell structure and dynamics of solvated Ca2+ in dilute aqueous ammonia by first principle approach: a QMCF MD simulation study

Prasetyo, Niko; Zikri, Adi Tiara; Hadisaputra, Saprizal

doi:10.1007/s00706-020-02678-3

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“…Compared to hard metal ions, the preferential factor in the first solvation shell for Ag + , Cu 2+ , and Co 2+ has been observed to be 3. that the referential factor for K + and Ca 2+ is close to 2, while for Mg 2+ is 0.88 [25,26,55]. The solvation shell of the Rb + ion contains no ammonia [9,27].…”

Section: Resultsmentioning

confidence: 88%

“…Soft metal ions have a lower preferential factor than hard metal ions, indicating that soft metal ions prefer solvated by water over ammonia and vice versa. It is supported by the fact that the referential factor for K + and Ca 2+ is close to 2, while for Mg 2+ is 0.88 [25, 26, 55]. The solvation shell of the Rb + ion contains no ammonia [9, 27].…”

Section: Resultsmentioning

confidence: 99%

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A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Hidayat,

Prasetyo,

Pranowo

2023

Int J of Quantum Chemistry

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The dynamics and structure of Cs+ solvation in an aqueous ammonia solution have been investigated using the Quantum Mechanical Charge Field Molecular Dynamics (QMCF‐MD) simulation method. The system contained 18.6% ammonia in aqueous solution at 298.15 K. The QM region was set to a radius of 7.0 Å to include the first and second solvation shells. The Hartree‐Fock (HF) level was applied to calculate the ion‐ligand and ligand–ligand interactions in the QM region using the LANL2DZ‐ECP basis set for the ion and DZP‐Dunning for the ligands. The radial distribution revealed only one solvation shell, indicating a labile solvation structure. The various coordination number of ligands suggests an instant exchange between them. The mean residence times of 1.29 and 0.9 ps were less than in the pure water and liquid ammonia system, indicating higher mobility ligands of the aqueous ammonia system. The preferential factor 0.55 supports the hypothesis that the Cs+ ion prefers to be dissolved in water. As the ligands moves further away from the ion, the observed number of hydrogen bonds increases, revealing the “structure‐breaking” property of the Cs+ ion. The minimum angle ligand‐ion‐ligand tends to be higher near the ion, confirming this phenomenon.

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Section: Resultsmentioning

confidence: 88%

Section: Resultsmentioning

confidence: 99%

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

Hidayat,

Prasetyo,

Pranowo

2023

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

show abstract

First solvation shell structure and dynamics of solvated Ca2+ in dilute aqueous ammonia by first principle approach: a QMCF MD simulation study

Cited by 1 publication

References 44 publications

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

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First solvation shell structure and dynamics of solvated Ca2+ in dilute aqueous ammonia by first principle approach: a QMCF MD simulation study

Cited by 1 publication

References 44 publications

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs+ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

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A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties

A hybrid forces Quantum Mechanical Charge Field Molecular Dynamics of Cs⁺ ion in aqueous ammonia: A solvation lability, “structure breaking” phenomenon and hydrogen bond properties