The atomic obstacle size influence on the Hydrogen flow inside a nanochannel: A molecular dynamics approach to predict the fluid atomic arrangements

AM Alqahtani and SM Sajadi and AS Al-Johani and KAM Alharbi and AES Ahmed and I Tlili, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 143, 547-558 (2022).

DOI: 10.1016/j.enganabound.2022.06.027

In the current computational work, the atomic behaviour of Hydrogen (H) atoms (as fluid) inside 2D Platinum (Pt) nanochannel (NC) in the presence of obstacles is described using molecular dynamics simulation (MDS) for clinical applications. This simulation method is reported by temperature (T), total energy, profiles of density/ velocity/T and interaction energy of simulated compounds. Computationally, a fluid-NC system modelled with Universal Force Field (UFF) and Embedded Atom Model (EAM) potentials (force-fields). MD outputs indicated the potential energy of samples converged to a negative amount after 5 ns. This physical behaviour shows the stability of the defined system at T=300 K. Furthermore, the simulation results show the atomic behaviour of H fluid optimized by atomic obstacle radius optimizing. By using NC with an obstacle, the interaction energy between fluid atoms and NC walls reach -40.44 eV and by this process occur, mass transfer phenomenon optimized for clinical aims.

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