Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 121, Issue 46, Pages 10543-10555Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.7b07690
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Constant temperature-constant pressure molecular dynamics simulations have been performed for aqueous alkaline earth metal chloride [M2+ -C1(-) (M = Mg, Ca, Sr, and Ba)] solutions over a wide range of concentrations (0.27-5.55 m) in supercritical (SC) and ambient conditions to investigate their structural and dynamical properties. A strong influence of the salt concentration is observed on the ion-ion pair correlation functions in both ambient and SC conditions. In SC conditions, significant clustering is observed in the 0.27 m solution, whereas the reverse, situation is observed of room temperature and this is also supported by the residence times of the clusters. The concentration and ion size (cation size) seem to have opposite effects on the average number of hydrogen bonds. The simulation results show that the self-diffusion coefficients of water, cations, and the chloride ion increase with increasing temperature, whereas they decrease with increasing salt concentration. The cluster size distribution shows a strong density dependence in both ambient and SC conditions. In SC conditions, cluster sizes display a near-Gaussian distribution, whereas the distribution decays monotonically in ambient conditions.
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