Muestra métricas de impacto externas asociadas a la publicación. Para mayor detalle:
| Indexado |
|
||||
| DOI | 10.1103/PHYSREVMATERIALS.7.036001 | ||||
| Año | 2023 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding depending on the pore geometry, complexity, and amount of gas adsorbed. We explore a dimensionality reduction approach for estimating the self-diffusion coefficient of gases in simple pores using Langevin dynamics, such that the three-dimensional (3D) atomistic interactions that determine the diffusion properties of realistic systems can be reduced to an effective one-dimensional (1D) diffusion problem along the pore axis. We demonstrate the approach by modeling the transport of nitrogen molecules in single-walled carbon nanotubes of different radii, showing that 1D Langevin models can be parametrized with a few single-particle 3D atomistic simulations. The reduced 1D model predicts accurate diffusion coefficients over a broad range of temperatures and gas densities. Our work paves the way for studying the diffusion process of more general porous materials such as zeolites or metal-organics frameworks with effective models of reduced complexity.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Gonzalez, Gaston A. | - |
Universidad de Santiago de Chile - Chile
|
| 2 | Fritz, Ruben Alejandro | Hombre |
Universidad de Santiago de Chile - Chile
|
| 3 | Colon, Yamil J. | - |
UNIV NOTRE DAME - Estados Unidos
University of Notre Dame - Estados Unidos College of Engineering - Estados Unidos |
| 4 | HERRERA-DIAZ, FRANCISCO | Hombre |
Universidad de Santiago de Chile - Chile
Millennium Inst Res Opt - Chile Instituto Milenio de Investigación en Óptica - Chile |
| Fuente |
|---|
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| University of Notre Dame |
| ANID Fondecyt |
| Agencia Nacional de Investigación y Desarrollo |
| Millennium Science Initiative Program |
| ANID through FONDECYT |
| ANID Fondecyt Postdoctoral |
| DICYT-USACH grant POST-DOC |
| Agradecimiento |
|---|
| R.A.F. is supported by DICYT-USACH grant POST-DOC USA1956_DICYT and ANID Fondecyt Postdoctoral 3220857. F.H. and G.G. are supported by ANID through Fondecyt Regular 1221420 and Millennium Science Initiative Program ICN17-012. Y.J.C. thanks the University of Notre Dame for financial support through startup funds. |
| R.A.F. is supported by DICYT-USACH grant POSTDOC USA1956_DICYT and ANID Fondecyt Postdoctoral 3220857. F.H. and G.G. are supported by ANID through Fondecyt Regular 1221420 and Millennium Science Initiative Program ICN17-012. Y.J.C. thanks the University of Notre Dame for financial support through startup funds. |