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Haibo Ma Hydration structure of Na+, K+, F−, and Cl− in ambient and supercritical water: A quantum mechanics/molecular mechanics study International Journal of Quantum Chemistry 114

Article first published online: 20 DEC 2013 | DOI: 10.1002/qua.24597

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Ion solvation in water plays a fundamental role in important biological, geological, and chemical processes. Temperature and pressure affect the microscopic local structure and dynamic properties of the aqueous solutions. Quantum mechanics/molecular mechanics and molecular dynamics simulations provide a fundamental insight into the hydration structure of Na1, K1, F2, and Cl2 at both ambient and supercritical conditions. The coordination number of the ions in supercritical water does not significally decrease compared with that under ambient condition due to local clustering effect.

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