2022
DOI: 10.1021/acs.jpcb.1c09159
|View full text |Cite
|
Sign up to set email alerts
|

Use of Boundary-Driven Nonequilibrium Molecular Dynamics for Determining Transport Diffusivities of Multicomponent Mixtures in Nanoporous Materials

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 en… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1
1

Citation Types

0
10
0

Year Published

2022
2022
2024
2024

Publication Types

Select...
5

Relationship

1
4

Authors

Journals

citations
Cited by 5 publications
(10 citation statements)
references
References 103 publications
0
10
0
Order By: Relevance
“…Thermodynamic properties such as chemical potentials, densities, pressures, and temperatures can be related analytically. For example, the chemical potentials of a bulk system can be directly calculated without the need for resorting to grand canonical Monte Carlo (GCMC) simulations, particularly useful for efficiently measuring adsorption isotherms of dense fluid phases …”
Section: Methodsmentioning
confidence: 99%
See 4 more Smart Citations
“…Thermodynamic properties such as chemical potentials, densities, pressures, and temperatures can be related analytically. For example, the chemical potentials of a bulk system can be directly calculated without the need for resorting to grand canonical Monte Carlo (GCMC) simulations, particularly useful for efficiently measuring adsorption isotherms of dense fluid phases …”
Section: Methodsmentioning
confidence: 99%
“…Care has to be taken to also recognize the anisotopy of the flux in pores and the corresponding effect on the transport coefficients . Moreover, ∇ ρ Ads corresponds to the density gradient of the fluid inside the porous media, i.e., the density of the adsorbate . Use of bulk density gradients can lead to spurious values of transport diffusivities that are drastically different from the actual values as obtained by using benchmark EqMD and other methods.…”
Section: Methodsmentioning
confidence: 99%
See 3 more Smart Citations