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Numerical investigation of microscale dynamic contact angles of the CO$$_2$$-water-silica system using coarse-grained molecular approach. (English) Zbl 07262512
Summary: The dynamic contact angle of a gas-liquid-solid system depends on the contact line velocity and ignoring this effect could lead to inaccurate estimations of the capillary pressures in microporous media. While most existing coarse-grained molecular dynamics (CGMD) models use one particle to represent a few molecules, we present a novel CGMD framework to model microscale CO$$_2$$/water flows in silica with each particle representing hundreds of thousands of molecules. The framework can reproduce the densities and viscosities of water and CO$$_2$$, water-CO$$_2$$ interfacial tension, and static contact angle over a wide range of pressures. The validated framework is applied to study the velocity-dependency of contact angle of the microscale CO$$_2$$-water-silica system. The results indicate that the assumption in the molecular kinetic theory that liquid-solid interaction is similar to the reversible work of adhesion between liquid and solid may not hold for CO$$_2$$-water-silica systems.
##### MSC:
 76T30 Three or more component flows 76P05 Rarefied gas flows, Boltzmann equation in fluid mechanics 74A25 Molecular, statistical, and kinetic theories in solid mechanics 82B24 Interface problems; diffusion-limited aggregation arising in equilibrium statistical mechanics
##### Software:
WebPlotDigitizer; OVITO
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