The surface properties of poly(methyl methacryl-ate-co-n-butyl methacrylate-co-cyclopentyl methacryloxy propyl-polyhedral oligomeric silsesquioxane) (poly(MMA-co -BMA-co-POSSMA)) were studied by means of inverse gas chromatography (IGC) using 10 non-polar and polar solvents as the probes. Thermodynamic parameters of adsorption, such as the dispersive component of the surface energy, the specifi...

Classical nucleation theory is notoriously inaccurate when using the macroscopic surface free energy for a planar interface. We examine the size dependence of the surface free energy for TIP4P/2005 water nanodroplets (radii ranging from 0.7 to 1.6 nm) at 300 K with the mitosis method, that is, by reversibly splitting the droplets into two subclusters. We calculate the Tolman length to be -0.56 ...

In this study, the adsorption behavior of the primary, secondary and tertiary alcohols over nanoscale (1 0 0) surface of defect spinel γ-alumina was investigated with the aid of density functional theory (DFT) at BLYP/DNP level of calculation. The influence of different substituents including alkyl, cycloalkyl, allyl and aryl were analyzed for free and adsorbed alcohols to shed light the adsorp...

The development and parameterization of a solvent potential of mean force designed to reproduce the hydration thermodynamics of small molecules and macromolecules aimed toward applications in conformation prediction and ligand binding free energy prediction is presented. The model, named SGB/NP, is based on a parameterization of the Surface Generalized Born continuum dielectric electrostatic mo...