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  • Title: Density functional theory for carbon dioxide crystal.
    Author: Chang Y, Mi J, Zhong C.
    Journal: J Chem Phys; 2014 May 28; 140(20):204706. PubMed ID: 24880310.
    Abstract:
    We present a density functional approach to describe the solid-liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO2. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO2 at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.
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