Coaxial cross-diffusion through carbon nantoubes

We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of (16,16) carbon nanotubes. Within the hydrophobic...

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Autores principales: Rodriguez, J., Elola, M.D., Laria, D.
Formato: JOUR
Materias:
Acetonitrile
Domain walls
Molecular dynamics
Reservoirs (water)
Cross-diffusion
Equilibrium concentration
Intermediate interval
Nonequilibrium molecular dynamics
Solvation shell
Structural modifications
Tube walls
Carbon nanotubes
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15206106_v113_n45_p14844_Rodriguez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_15206106_v113_n45_p14844_Rodriguez
record_format dspace
spelling todo:paper_15206106_v113_n45_p14844_Rodriguez2023-10-03T16:20:18Z Coaxial cross-diffusion through carbon nantoubes Rodriguez, J. Elola, M.D. Laria, D. Acetonitrile Domain walls Molecular dynamics Reservoirs (water) Cross-diffusion Equilibrium concentration Intermediate interval Nonequilibrium molecular dynamics Solvation shell Structural modifications Tube walls Carbon nanotubes We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of (16,16) carbon nanotubes. Within the hydrophobic nanotube cavities, the equilibrium concentrations contrast sharply to those observed at the reservoirs, with a clear enhancement of ACN, in detriment of W. From the dynamical side, the relaxation involves three well-differentiated stages; the first one corresponds to the equilibration of individual concentrations within the nanotubes. An intermediate interval with Fickian characteristics follows, during which the overall transport can be cast in terms of coaxial opposite fluxes, with a central water domain segregated from an external ACN shell, in close contact with the tube walls. We also found evidence of a third, much slower, mechanism to reach equilibration, which involves structural modifications of tightly bound solvation shells, in close contact with the nanotube rims. © 2009 American Chemical Society. Fil:Rodriguez, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Elola, M.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_15206106_v113_n45_p14844_Rodriguez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Acetonitrile
Domain walls
Molecular dynamics
Reservoirs (water)
Cross-diffusion
Equilibrium concentration
Intermediate interval
Nonequilibrium molecular dynamics
Solvation shell
Structural modifications
Tube walls
Carbon nanotubes
spellingShingle Acetonitrile
Domain walls
Molecular dynamics
Reservoirs (water)
Cross-diffusion
Equilibrium concentration
Intermediate interval
Nonequilibrium molecular dynamics
Solvation shell
Structural modifications
Tube walls
Carbon nanotubes
Rodriguez, J.
Elola, M.D.
Laria, D.
Coaxial cross-diffusion through carbon nantoubes
topic_facet Acetonitrile
Domain walls
Molecular dynamics
Reservoirs (water)
Cross-diffusion
Equilibrium concentration
Intermediate interval
Nonequilibrium molecular dynamics
Solvation shell
Structural modifications
Tube walls
Carbon nanotubes
description We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of (16,16) carbon nanotubes. Within the hydrophobic nanotube cavities, the equilibrium concentrations contrast sharply to those observed at the reservoirs, with a clear enhancement of ACN, in detriment of W. From the dynamical side, the relaxation involves three well-differentiated stages; the first one corresponds to the equilibration of individual concentrations within the nanotubes. An intermediate interval with Fickian characteristics follows, during which the overall transport can be cast in terms of coaxial opposite fluxes, with a central water domain segregated from an external ACN shell, in close contact with the tube walls. We also found evidence of a third, much slower, mechanism to reach equilibration, which involves structural modifications of tightly bound solvation shells, in close contact with the nanotube rims. © 2009 American Chemical Society.
format JOUR
author Rodriguez, J.
Elola, M.D.
Laria, D.
author_facet Rodriguez, J.
Elola, M.D.
Laria, D.
author_sort Rodriguez, J.
title Coaxial cross-diffusion through carbon nantoubes
title_short Coaxial cross-diffusion through carbon nantoubes
title_full Coaxial cross-diffusion through carbon nantoubes
title_fullStr Coaxial cross-diffusion through carbon nantoubes
title_full_unstemmed Coaxial cross-diffusion through carbon nantoubes
title_sort coaxial cross-diffusion through carbon nantoubes
url http://hdl.handle.net/20.500.12110/paper_15206106_v113_n45_p14844_Rodriguez
work_keys_str_mv AT rodriguezj coaxialcrossdiffusionthroughcarbonnantoubes
AT elolamd coaxialcrossdiffusionthroughcarbonnantoubes
AT lariad coaxialcrossdiffusionthroughcarbonnantoubes
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