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<p>Molecular dynamics (MD) simulations have been performed to assess the impact of surface type on the wettability behavior of the 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF₆]) ionic liquid (IL). Two surfaces employed were graphene and Au(100), allowing a comparison of the behavior of a droplet on these substrates. The results demonstrate that the structural and dynamical behavior of the IL droplet is significantly influenced by substrate type. A series of physical quantities was analyzed, including contact angle, contour maps, density profiles, and center-of-mass trajectories. All measured properties are affected by the nature of the substrate. For instance, the contact angle of the IL droplet on graphene generally exhibits higher values than that on Au(100). In addition, the mobility of the IL droplet strongly depends on the substrate. The IL mobility is lower on Au(100), which is attributed to the attractive interactions between the IL cations and anions and the surface. Collectively, ion arrangement, droplet spreading behavior, contact angle, and droplet mobility are governed by substrate type. Moreover, comparison with water droplets on both substrates highlights that the wetting behavior also depends on the nature of the fluid.</p>

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Investigation of the structural and dynamic behavior of an ionic liquid via molecular dynamics simulations: effect of surface type

  • 期刊论文

  • 发表日期：

    2026年7月24日

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  • J. Maryam Hamzeh,
  • Masumeh Foroutan

摘要

Molecular dynamics (MD) simulations have been performed to assess the impact of surface type on the wettability behavior of the 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF₆]) ionic liquid (IL). Two surfaces employed were graphene and Au(100), allowing a comparison of the behavior of a droplet on these substrates. The results demonstrate that the structural and dynamical behavior of the IL droplet is significantly influenced by substrate type. A series of physical quantities was analyzed, including contact angle, contour maps, density profiles, and center-of-mass trajectories. All measured properties are affected by the nature of the substrate. For instance, the contact angle of the IL droplet on graphene generally exhibits higher values than that on Au(100). In addition, the mobility of the IL droplet strongly depends on the substrate. The IL mobility is lower on Au(100), which is attributed to the attractive interactions between the IL cations and anions and the surface. Collectively, ion arrangement, droplet spreading behavior, contact angle, and droplet mobility are governed by substrate type. Moreover, comparison with water droplets on both substrates highlights that the wetting behavior also depends on the nature of the fluid.