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Article Dans Une Revue Continuum Mechanics and Thermodynamics Année : 2018

Estimation of adsorption-induced pore pressure and confinement in a nanoscopic slit pore by a density functional theory

Résumé

This study aims at characterising the adsorption-induced pore pressure and confinement in nanoscopic pores by molecular non-local density functional theory (DFT). Considering its important potential industrial applications, the adsorption of methane in graphitic slit pores has been selected as the test case. While retaining the accuracy of molecular simulations at pore scale, DFT has a very low computational cost that allows obtaining highly resolved pore pressure maps as a function of both pore width and thermodynamic conditions. The dependency of pore pressure on these parameters (pore width, pressure and temperature) is carefully analysed in order to highlight the effect of each parameter on the confined fluid properties that impact the solid matrix.
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Dates et versions

hal-01637875 , version 1 (18-11-2017)

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David Grégoire, Carine Malheiro, Christelle Miqueu. Estimation of adsorption-induced pore pressure and confinement in a nanoscopic slit pore by a density functional theory. Continuum Mechanics and Thermodynamics, 2018, 30 (2), pp.347-363. ⟨10.1007/s00161-017-0602-x⟩. ⟨hal-01637875⟩
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