Mechanical Engineering / Makina Mühendisliği

Permanent URI for this collectionhttps://hdl.handle.net/11147/4129

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Author: search.filters.author.Beşkök, AliSubject: search.filters.subject.Molecular dynamics

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Now showing 1 - 2 of 2
  • Article
    Citation - WoS: 44
    Citation - Scopus: 47
    Electric Field Controlled Transport of Water in Graphene Nano-Channels
    (American Institute of Physics, 2017) Çelebi, Alper Tunga; Barışık, Murat; Beşkök, Ali
    Motivated by electrowetting-based flow control in nano-systems, water transport in graphene nano-channels is investigated as a function of the applied electric field. Molecular dynamics simulations are performed for deionized water confined in graphene nano-channels subjected to opposing surface charges, creating an electric field across the channel. Water molecules respond to the electric field by reorientation of their dipoles. Oxygen and hydrogen atoms in water face the anode and cathode, respectively, and hydrogen atoms get closer to the cathode compared to the oxygen atoms near the anode. These effects create asymmetric density distributions that increase with the applied electric field. Force-driven water flows under electric fields exhibit asymmetric velocity profiles and unequal slip lengths. Apparent viscosity of water increases and the slip length decreases with increased electric field, reducing the flow rate. Increasing the electric field above a threshold value freezes water at room temperature.
  • Article
    Citation - WoS: 33
    Citation - Scopus: 39
    Molecular Free Paths in Nanoscale Gas Flows
    (Springer Verlag, 2015) Barışık, Murat; Beşkök, Ali
    Average distance traveled by gas molecules between intermolecular collisions, known as the mean free path (MFP), is a key parameter for characterizing gas flows in the entire Knudsen regime. Recent literature presents variations in MFP as a function of the surface confinement, which is in disagreement with the kinetic theory and leads to wrong physical interpretations of nanoscale gas flows. This controversy occurs due to erroneous definition and calculation practices, such as consideration of gas wall collisions, using local bins smaller than a MFP, and utilizing time frames shorter than a mean collision time in the MFP calculations. This study reports proper molecular MFP calculations in nanoscale confinements by using realistic molecular surfaces. We utilize molecular dynamics (MD) simulations to calculate gas MFP in three-dimensional periodic systems of various sizes and for force-driven gas flows confined in nano-channels. Studies performed in the transition flow regime in various size nano-channels and under a range of gas–surface interaction strengths have shown isotropic mean travelled distance and MFP values in agreement with the kinetic theory regardless of the surface forces and surface adsorption effects. Comparison of the velocity profiles obtained in MD simulations with the linearized Boltzmann solutions at predicted Knudsen values shows good agreement in the bulk of the channels, while deviations in the near wall region due to the influence of surface forces are reported.