Static and dynamic properties of curved vapour-liquid interfaces by massively parallel molecular dynamics simulation

TL;DR

This study uses massively parallel molecular dynamics simulations to analyze the static and dynamic properties of curved vapor-liquid interfaces at the nanometer scale, including droplets and cylindrical menisci, under various conditions.

Contribution

It demonstrates the applicability of classical nucleation theory and capillarity approximation to nanoscopic vapor-liquid interfaces through detailed simulation results.

Findings

Validation of capillarity approximation for nanodroplets

Confirmation of classical nucleation theory applicability

Insights into non-equilibrium condensation dynamics

Abstract

Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted for cylindrical menisci separating vapour and liquid phases under confinement in planar nanopores. Regarding the emergence of nanodroplets during nucleation, a non-equilibrium phenomenon, both the non-steady dynamics of condensation processes and stationary quantities related to supersaturated vapours are considered. Results for the truncated and shifted Lennard-Jones fluid and for mixtures of quadrupolar fluids confirm the applicability of the capillarity approximation and the classical nucleation theory.