Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study

Sansotta S, Zahn D (2017)


Publication Type: Journal article

Publication year: 2017

Journal

Book Volume: 147

Article Number: 114506

Journal Issue: 11

DOI: 10.1063/1.5003654

Abstract

We present an ab initio-based force-field for silver ion interactions with water and ammonia. Compared to quantum calculations, our model allows for rather large-scale molecular dynamics simulations of silver solutions of aqueous ammonia. For a series of NH3:H2O ratios ranging from 1 to 20 mol. %, Ag+ ions were mainly found as octahedral [Ag(NH3)x(H2O)]6-x+ coordination complexes with preferential values of x ranging from 0 to 3. In the first coordination structure, water $łeftrightarrow$ ammonia exchanges occur within a 1-3 ps time scale and, depending on the NH3 concentration, imply significant fluctuations of x covering the whole range from 0 to 6. Based on ns-scale molecular dynamics simulations, chemical potentials are derived for all Ag+ coordination species as functions of temperature and ammonia concentration. Moreover, we compare the diffusion constants of the [Ag(H2O)6]+ to [Ag(H2O)3(NH3)3]+ coordination complexes, based on the solutions of the corresponding ammonia content.

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APA:

Sansotta, S., & Zahn, D. (2017). Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study. Journal of Chemical Physics, 147(11). https://dx.doi.org/10.1063/1.5003654

MLA:

Sansotta, Stefano, and Dirk Zahn. "Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study." Journal of Chemical Physics 147.11 (2017).

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