Blucher Chemical Engineering Proceedings

Setembro 2018, vol.1, num.5 - XXII Congresso Brasileiro de Engenharia Química
Oral - Open Access Idioma principal | Segundo principal

Molecular Dynamics Simulations of a Nanoconfined Lennard-Jones Fluid Leakage

Molecular Dynamics Simulations of a Nanoconfined Lennard-Jones Fluid Leakage

BARTOLOMEU, R; LOPES, J. T; FRANCO, L. F. M

Oral:

Modelling leakages can be a complex task due to non-equilibrium aspects. Although considerable research has been devoted to model and study releases, the molecular behaviour of the leakage, or even the leakage in a molecular scale, is still quite unexplored. This paper simulates a nanoleakage of a hypothetical fluid via molecular dynamics (MD). The Lennard-Jones potential was assigned to fluid-fluid interactions and the repulsive part of Weeks-Chandler-Andersen potential to the fluidwall ones. Two different flow regimes are observed through the MD simulations. Nonetheless, a physical explanation that would explain such a phenomenon remains to be addressed

Modelling leakages can be a complex task due to non-equilibrium aspects. Although considerable research has been devoted to model and study releases, the molecular behaviour of the leakage, or even the leakage in a molecular scale, is still quite unexplored. This paper simulates a nanoleakage of a hypothetical fluid via molecular dynamics (MD). The Lennard-Jones potential was assigned to fluid-fluid interactions and the repulsive part of Weeks-Chandler-Andersen potential to the fluidwall ones. Two different flow regimes are observed through the MD simulations. Nonetheless, a physical explanation that would explain such a phenomenon remains to be addressed

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DOI: 10.5151/cobeq2018-CO.124

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Como citar:

BARTOLOMEU, R; LOPES, J. T; FRANCO, L. F. M; "Molecular Dynamics Simulations of a Nanoconfined Lennard-Jones Fluid Leakage", p-4565-4568. In: . São Paulo: Blucher, 2018.
ISSN 23591757, DOI 10.5151/cobeq2018-CO.124

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