ArticleThe journal of physical chemistry. B2022
Use of Boundary-Driven Nonequilibrium Molecular Dynamics for Determining Transport Diffusivities of Multicomponent Mixtures in Nanoporous Materials.
Article in The journal of physical chemistry. B, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed, 7 citations in OpenAlex.
- Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes.Journal of chemical theory and computation · 2024Article
- Non-Equilibrium Modeling of Concentration-Driven processes with Constant Chemical Potential Molecular Dynamics Simulations.Accounts of chemical research · 2023Article
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
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Abstract
The boundary-driven molecular modeling strategy to evaluate mass transport coefficients of fluids in nanoconfined media is revisited and expanded to multicomponent mixtures. The method requires setting up a simulation with bulk fluid reservoirs upstream and downstream of a porous media. A fluid flow is induced by applying an external force at the periodic boundary between the upstream and downstream reservoirs. The relationship between the resulting flow and the density gradient of the adsorbed fluid at the entrance/exit of the porous media provides for a direct path for the calculation of the transport diffusivities. It is shown how the transport diffusivities found this way relate to the collective, Onsager, and self-diffusion coefficients, typically used in other contexts to describe fluid transport in porous media. Examples are provided by calculating the diffusion coefficients of a Lennard-Jones (LJ) fluid and mixtures of differently sized LJ particles in slit pores, a realistic model of methane in carbon-based slit pores, and binary mixtures of methane with hypothetical counterparts having different attractions to the solid. The method is seen to be robust and particularly suited for the study of study of transport of dense fluids and liquids in nanoconfined media.
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Registered trials
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