Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces

M. Sega (1) , B. Fábián (2, 3) , P. Jedlovszky (4, 5, 6)

1 Universität Wien = University of Vienna
2 UTINAM - Univers, Transport, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213)
3 BME - Budapest University of Technology and Economics [Budapest]
4 ELTE - Eötvös Loránd University
5 MTA-BME Research Group of Technical Analytical Chemistry
6 Department of Chemistry [Eger]

Interfaces are ubiquitous objects, whose thermodynamic behavior we only recently started to understand at the microscopic detail. Here, we borrow concepts from the techniques of surface identification and intrinsic analysis, to provide a complementary point of view on the density, stress, energy, and free energy distribution across liquid (“soft”) interfaces by analyzing the respective contributions coming from successive layers.

Mots clés: Liquid-vapor interface; Entropy; Molecular liquids; Free energy; Chemical bonding; Potential energy surfaces; Computer simulation; Thermodynamic functions; Thermodynamic properties; Thermal capillary waves

Domaines: Physique [physics]

M. Sega, B. Fábián, P. Jedlovszky. Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces. Journal of Chemical Physics, 2015, 143 (11), pp.114709. ⟨10.1063/1.4931180⟩. ⟨hal-01272086⟩