2021/05/14 by Mariia Vaganova, Irina Nesterova, Vaganova, Mariia +7
Chemistry · Engineering · Mathematics · Physics and Astronomy · #Binary number #Canonical ensemble #Chemistry #Computational Physics (physics.comp-ph) #Computational chemistry #Density functional theory #FOS: Physical sciences #Hydrocarbon exploration and reservoir analysis #Materials science #Mathematics #Molecular dynamics #NMR spectroscopy and applications #Nanopore #Nanoporous #Nanotechnology #Phase Equilibria and Thermodynamics #Physics #Statistical physics #Thermodynamics #Work (physics) #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.2105.06914
published in arXiv (Cornell University) (Cornell University)
openalex publication_date 2021/05/14 · openalex created_date 2021/05/24 · arxiv created 2021/07/05 · arxiv updated 2021/07/06 · openalex updated_date 2026/07/28
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical calculation of fluid composition and density distribution in nanopore under specified thermodynamic conditions using DFT. Second, MD simulation of the confined system with obtained characteristics. Thus, we investigate an open system in a grand canonical ensemble. This method allows us to investigate both structural and dynamic properties of confined fluid at given bulk conditions and do not require computationally expensive simulation of bulk reservoir. In this work, we obtain equilibrium density profiles of pure methane, ethane and carbon dioxide and their binary mixtures in slitlike nanopores with carbon walls. Good agreement of structures obtained by theory and simulation confirms the applicability of the proposed method.