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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

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Abstract

The investigation of solvated ion in nonaqueous or mixed solvent is a challenging task for experimental and theoretical chemistry. One of the promising approaches to elucidate the properties of solvated ion in mixed solvents is quantum mechanical charge field molecular dynamics (QMCF MD) simulation. In this study, we report the first application of QMCF MD simulation to investigate the structural and dynamical properties of solvated Ca2+ in 18.4% aqueous ammonia. Radial distribution function analysis showed that the average distances of Ca2+–N and Ca2+–O are 2.55 and 2.74 Å, respectively. The mean residence times for water and ammonia in the first solvation shell were calculated to be 2.8 and 2.74 ps, respectively. These values indicated a labile first solvation shell of Ca2+ in 18.4% aqueous ammonia. Meanwhile, angular distribution function analysis revealed the polyhedral structure of the first solvation shell. The average coordination numbers of 5.1 and 2.7 were obtained for water and ammonia, respectively, during the simulation. The presented simulation data provide detailed information about the properties of solvated Ca2+ in aqueous ammonia which will be beneficial to the investigation of the role of the ion in biological processes.

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Acknowledgements

The presented computational results have been achieved (in part) using the Austria-Indonesia Centre (AIC) for Computational Chemistry, Universitas Gadjah Mada computing facilities.

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Authors and Affiliations

  1. Austria-Indonesia Centre (AIC) for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara, Yogyakarta, 55281, Indonesia

    Niko Prasetyo

  2. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta, 55281, Indonesia

    Niko Prasetyo & Adi Tiara Zikri

  3. Chemistry Education Division, Faculty of Teacher Training and Science Education, Universitas Mataram, Mataram, 83125, Indonesia

    Saprizal Hadisaputra

Authors
  1. Niko Prasetyo
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  2. Adi Tiara Zikri
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  3. Saprizal Hadisaputra
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Correspondence to Niko Prasetyo.

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Prasetyo, N., Zikri, A.T. & Hadisaputra, S. First solvation shell structure and dynamics of solvated Ca2+ in dilute aqueous ammonia by first principle approach: a QMCF MD simulation study. Monatsh Chem 151, 1493–1500 (2020). https://doi.org/10.1007/s00706-020-02678-3

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  • DOI: https://doi.org/10.1007/s00706-020-02678-3

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