Contact angle dependence on the fluid-wall dispersive energy

TL;DR

This study uses molecular dynamics simulations to explore how the contact angle of a Lennard-Jones fluid on a wall depends on the fluid-wall dispersive energy and temperature, revealing a temperature-independent transition point.

Contribution

It systematically investigates the influence of fluid-wall dispersive energy on contact angles across a temperature range, providing insights for tuning interaction potentials.

Findings

Transition from obtuse to acute contact angles occurs at a temperature-independent interaction energy magnitude.

Fluid-wall interaction potentials can be calibrated using contact angle measurements.

Contact angle behavior varies systematically with dispersive energy and temperature.

Abstract

Vapor-liquid menisci of the truncated and shifted Lennard-Jones fluid between parallel planar walls are investigated by molecular dynamics simulation. Thereby, the characteristic energy of the unlike dispersive interaction between fluid molecules and wall atoms is systematically varied to determine its influence on the contact angle. The temperature is varied as well, covering most of the range between the triple point temperature and the critical temperature of the bulk fluid. The transition between obtuse and acute angles is found to occur at a temperature-independent magnitude of the fluid-wall dispersive interaction energy. On the basis of the present simulation results, fluid-wall interaction potentials can be adjusted to contact angle measurements.