Measuring line tension: thermodynamic integration during detachment of a molecular dynamics droplet
arxiv(2024)
摘要
The contact line (CL) is where solid, liquid and vapor phases meet, and
Young's equation describes the macroscopic force balance of the interfacial
tensions between these three phases. These interfacial tensions are related to
the nanoscale stress inhomogeneity appearing around the interface, and for
curved CLs, eg a three-dimensional droplet, another force known as the line
tension must be included in Young's equation. The line tension has units of
force, acting parallel to the CL, and is required to incorporate the extra
stress inhomogeneity around the CL into the force balance. Considering this
feature, Bey et al. [J. Chem. Phys. 152, 094707 (2020)] reported a
mechanical approach to extract the value of line tension from molecular
dynamics (MD) simulations. In this study, we show a novel thermodynamics
interpretation of the line tension as the free energy per CL length, and based
on this interpretation, through MD simulations of a quasi-static detachment
process of a quasi-two-dimensional droplet from a solid surface, we obtained
the value as a function of the contact angle. The simulation scheme is
considered to be an extension of a thermodynamic integration method, previously
used to calculate the solid-liquid and solid-vapor interfacial tensions through
a detachment process, extended here to the three phase system. The obtained
value agreed well with the result by Bey et al. and show the validity of
thermodynamic integration at the three-phase interface.
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