Calculation of surface enthalpy of solids from an ab initio electronegativity based model: case of ice

Formation, stability, and solubility of metal oxide nanoparticles: Surface entropy, enthalpy, and free energy of ferrihydrite

“…e) MO calculations suggests 140 ± 30 mJ m -2 (Douillard and Henry, 2003). f) If the enthalpies of formation of the interfaces ∆H surf are proportional with the enthalpies of the corresponding phase transformations (Table 2) as shown in Fig.2.…”

“…∆S vap = 119-122 J mol -1 K -1 in the range T = 298-273 K (Table 2). B) For the ice-gas interface, the entropy change in Table 3 has been calculated by combining the experimental surface Gibbs free energy G surf or γ (Vanoss et al, 1992) with a computationally-derived surface enthalpy H surf (Douillard and Henry, 2003). Applying ∆G surf = ∆H surf -T ∆S surf , the resulting molar surface entropy is 15 J mol -1 K -1 at a H 2 O surface density of N H2O = 9.8 nm -2 at 273 K. The calculated surface entropy for the ice-vapor interface is also low but it is larger than for the water-vapor interface ( Table 3).…”

Determination of the surface energy of kaolinite and serpentine using PACHA formalism—Comparison with immersion experiments

“…Finally, we can determine the attractive part of the surface energy of the solid by the energy of cohesion per unit surface area [4,31]:…”

Study of the influence of location of substitutions on the surface energy of dioctahedral smectites

“…It has been applied with success to the analysis of crystal structure of silicas [17], to hydrogen bonding in supramolecular assemblies [18] and more particularly to the calculation of the surface energy of ice [19] and of some clays, both of industrial [20] and of theoretical [21] interest. This method is very similar to the classic calculation of lattice energy, but uses the partial charges instead of the ionic charges.…”