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.
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http://dx.doi.org/10.1063/5.0149974 | DOI Listing |
J Chem Phys
January 2025
CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China.
While most thermostats in molecular dynamics are designed for equilibrium systems, their extension to non-equilibrium simulations has little theoretical justification. In the literature, an artifact referred to as "lane formation" was discovered; however, its cause remained unclear and was simply attributed to a constraint on velocity fluctuations or non-ergodicity in thermostats. In addition, global deterministic thermostatted dynamics was found to exhibit unceasing phase-space compression in steady states, incompatible with their expected stationary distributions and Gibbs entropy, which was mistakenly perceived as inescapable.
View Article and Find Full Text PDFJ Chem Phys
January 2025
MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
By using a tight-binding model, first-principles calculations, and ab initio molecular dynamics simulations, we theoretically demonstrate that the C76-Td-assembled two-dimensional (2D) honeycomb lattice is stable at room temperature and is resistant to mechanical deformation. We disclose that each C76-Td mimics a single carbon atom (geometrically and electronically); hence, it plays the role of one supercarbon. This inspires that the 2D material exhibits an exotic hourglass-like fermion at the Fermi level.
View Article and Find Full Text PDFJ Mol Evol
January 2025
Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569, Stuttgart, Germany.
Phys Chem Chem Phys
January 2025
Department of Chemistry, University of Missouri, Columbia, MO 65211, USA.
We present state-to-state differential cross sections for rotationally inelastic collisions of vibrationally excited NO XΠ ( = 9) with Ar using a near-counterpropagating molecular beam geometry. These were obtained using the stimulated emission pumping technique coupled with velocity map imaging. Collision energies well over ∼1 eV were achieved and rotational excitations up to ∼Δ = 60 recorded for the first time for inelastic collisions.
View Article and Find Full Text PDFJ Chem Phys
January 2025
MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China.
Endohedral and exohedral fullerenes have both been employed as electron acceptors in polymer solar cells (PSCs). However, their differences in hot-electron relaxation dynamics remain unclear. Previous studies have shown that the location of a single atom, whether inside or outside the fullerene cage, results in significant differences in charge distribution.
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