Non-equilibrium molecular simulations of thin film rupture

Abstract

Data availability: The data that support the findings of this study are available from the corresponding author upon reasonable request.Codes to reproduce and analyze the data reported in this work can be found at https://github.com/MuhammadRRahman/Thin-Film-Rupture-NEMD.git.Supplementary data are available online at https://pubs.aip.org/aip/jcp/article/158/15/151104/2882242/Non-equilibrium-molecular-simulations-of-thin-film#supplementary-data .Copyright © Author(s) 2023. The retraction of thin films, as described by the Taylor–Culick (TC) theory, is subject to widespread debate, particularly for films at the nanoscale. We use non-equilibrium molecular dynamics simulations to explore the validity of the assumptions used in continuum models by tracking the evolution of holes in a film. By deriving a new mathematical form for the surface shape and considering a locally varying surface tension at the front of the retracting film, we reconcile the original theory with our simulation to recover a corrected TC speed valid at the nanoscale.M.R.R. acknowledges Shell and the Beit Trust for Ph.D. funding through a Beit Fellowship for Scientific Research. L.S. acknowledges the Engineering and Physical Sciences Research Council (EPSRC) for a Postdoctoral Fellowship (Grant No. EP/V005073/1). J.P.E. was supported by the Royal Academy of Engineering (RAEng) through their Research Fellowships scheme. B.C. was supported by Shell and the EPSRC via an iCASE Ph.D. studentship (Grant No. EP/T517690/1). D.D. acknowledges a Shell/RAEng Research Chair in Complex Engineering Interfaces and the EPSRC for an Established Career Fellowship (Grant No. EP/N025954/1)