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New Prediction Model of Surface and Interfacial Energies Based on COSMO‐UCE

Von Wiley-VCH zur Verfügung gestellt

The molar cohesive energies of like molecules, ( , , ), and unlike molecules, ( , , ), are computed via COSMO-UCE (universal cohesive energy prediction using the conductor-like screening model) based merely on the molecular structure (σ-profile). Then, the dispersive, polar, and hydrogen-bonding components of the surface tension (Liquid ( , , ); Solid ( , , )) and interfacial tension (γ ow (Water–Organic), γ SL (Solid–Liquid)) can be predicted directly through cohesive energy estimation results.


Abstract

The nature and strength of intermolecular and surface forces are the key factors that influence the solvation, adhesion and wetting phenomena. The universal cohesive energy prediction equation based on conductor-like screening model (COSMO-UCE) was extended from like molecules (pure liquids) to unlike molecules (dissimilar liquids). A new molecular-thermodynamic model of interfacial tension (IFT) for liquid-liquid and solid-liquid systems was developed in this work, which can predict the surface free energy of solid materials and interfacial energy directly through cohesive energy calculations based on COSMO-UCE. The applications of this model in prediction of IFT for water-organic, solid (n-hexatriacontane, polytetrafluoroethylene(PTFE) and octadecyl-amine monolayer)-liquid systems have been verified extensively with successful results; which indicates that this is a straightforward and reliable model of surface and interfacial energies through predicting intermolecular interactions based on merely molecular structure (profiles of surface segment charge density), the dimensionless wetting coefficient R A/C can characterize the wetting behavior (poor adhesive (non-wetting), wetting, spreading) of liquids on the surface of solid materials very well.

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