Abstract
Physiochemical insights into solid–liquid interfaces are essential for characterizing surface wettability and multiphase fluid behaviors in diverse applications. We propose a first-principles approach to predict the polar and thermal effects on wetting properties of crystalline surfaces for a variety of polar or nonpolar liquids. By directly applying the approach to multiphase systems, we simultaneously predict the macroscopic contact angles, the work of adhesion at the solid–liquid interface, and the interfacial tension at the liquid–liquid interfaces. A unique feature of our approach lies in its capability of quantifying the electrostatic interaction at the interfaces of polar liquids and solid surface. Our results reveal a linear relation between the adsorption energy and the electrostatic interaction at the solid–polar liquid interface, which provides a more effective prediction than classical surface free energy calculations. By using quantum molecular dynamics simulation, we predict the variation of...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.