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Updated: Apr 19, 2026

Ice Generation and the Heat and Mass Transfer Phenomena of Introducing Water to a Cold Bath of Brine
Published on: March 13, 2017
Thermodynamics of ice nucleation in liquid water
Xin Wang1, Shui Wang, Qinzhi Xu
1State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology , Beijing 100029, China.
Abstract:
We present a density functional theory approach to investigate the thermodynamics of ice nucleation in supercooled water. Within the theoretical framework, the free-energy functional is constructed by the direct correlation function of oxygen-oxygen of the equilibrium water, and the function is derived from the reference interaction site model in consideration of the interactions of hydrogen-hydrogen, hydrogen-oxygen, and oxygen-oxygen. The equilibrium properties, including vapor-liquid and liquid-solid phase equilibria, local structure of hexagonal ice crystal, and interfacial structure and tension of water-ice are calculated in advance to examine the basis for the theory. The predicted phase equilibria and the water-ice surface tension are in good agreement with the experimental data. In particular, the critical nucleus radius and free-energy barrier during ice nucleation are predicted. The critical radius is similar to the simulation value, suggesting that the current theoretical approach is suitable in describing the thermodynamic properties of ice crystallization.
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