5 papers
Molecular Insights into Gas Nanofilms Confined Between Bulk Liquid Phases
Yafan Yang, Zufeng Zuo, Xingyu Zhao +2
Nanometer-thick fluid films play a critical role in confined multiphase processes, yet the thermodynamics and stability of free gas nanofilms remain poorly understood compared with…
Accounting for Nanofilm Contributions in Interfacial Free Energy Calculations Using Classical Density Functional Theory
Yafan Yang, Zufeng Zuo, Xingyu Zhao +2
Fluid nanofilms play a fundamental role in nanoscale interfacial thermodynamics, yet their treatment in classical density functional theory (cDFT) remains incomplete. We investigat…
Estimating the disjoining pressure of liquid nanofilms from molecular dynamics simulations via implicit treatment of the bulk liquid phase
Jianzhou Wang, Zufeng Zuo, Denvid Lau +5
The commonly adopted constant bulk liquid density approximation for estimating disjoining pressure in liquid nanofilms, although justified by the low compressibility of liquids, ca…
Resolving Discrepancies in Disjoining Pressure Predictions for Liquid Nanofilms from Molecular Simulations
Yafan Yang, Zufeng Zuo, Jingyu Wan +2
Literature values of disjoining pressure in liquid nanofilms from different molecular simulation methods show significant discrepancies. We demonstrate that these arise from neglec…
Estimating Fluid-solid Interfacial Free Energies for Wettabilities: A Review of Molecular Simulation Methods
Yafan Yang, Arun Kumar Narayanan Nair, Shuyu Sun +1
Fluid-solid interfacial free energy (IFE) is a fundamental parameter influencing wetting behaviors, which play a crucial role across a broad range of industrial applications. Obtai…