First solvation shell structure and dynamics of solvated Ca 2+ in dilute aqueous ammonia by first principle approach: a
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ORIGINAL PAPER
First solvation shell structure and dynamics of solvated Ca2+ in dilute aqueous ammonia by first principle approach: a QMCF MD simulation study Niko Prasetyo1,2 · Adi Tiara Zikri2 · Saprizal Hadisaputra3 Received: 17 March 2020 / Accepted: 1 September 2020 © Springer-Verlag GmbH Austria, part of Springer Nature 2020
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 C a2+ in 18.4% aqueous ammonia. Radial distribution 2+ function analysis showed that the average distances of Ca –N and C a2+–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 C a2+ 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. Graphic abstract
Keywords Computational chemistry · Aqueous ammonia · Molecular dynamics · Quantum chemical calculations · Ca2+
Introduction * Niko Prasetyo [email protected] 1
Austria‑Indonesia Centre (AIC) for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia
2
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia
3
Chemistry Education Division, Faculty of Teacher Training and Science Education, Universitas Mataram, Mataram 83125, Indonesia
The liquid state is one of the most challenging chemical systems to investigate because it exhibits strong electrostatic forces similar to that in the solid-state and particle flexibility of the particles similar to that in the gas phase. Furthermore, most chemical reactions occur in solution. Thus, accurate experimental and theoretical methodologies to investigate the properties of the solution are necessary. One of the most challenging systems involving the liquid state is ion solvation. The structural and dynamical properties of solvated ion
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represent the reactivity of the ion solution. Thus, this information is highly relevant for the treatment of specific ions, such as toxic [1], radioactive [2, 3], and essential ions [4, 5]. One of the most important essential ions is C a2+. This ion plays an important role in a large
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