Coaxial cross-diffusion through carbon nantoubes

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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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Detalles Bibliográficos
Autor principal: Rodriguez, J.
Otros Autores: Elola, M.D, Laria, D.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: American Chemical Society 2009
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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030 |a JPCBF 
100 1 |a Rodriguez, J. 
245 1 0 |a Coaxial cross-diffusion through carbon nantoubes 
260 |b American Chemical Society  |c 2009 
270 1 0 |m Laria, D.; Departamento de Quimica Inorganica, Analitica y Quimica-Fisica e INQUIMAE, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón II 1428, Buenos Aires, Argentina; email: dhlaria@cnea.gov.ar 
506 |2 openaire  |e Política editorial 
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520 3 |a 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.  |l eng 
593 |a Departamento de Física, Comisión Nacional de Energía Atómica, AVenida Libertador 8250, 1429 Buenos Aires, Argentina 
593 |a ECyT, UNSAM, Martín de Irigoyen 3100, 1650 San Martín, ProVincia de Buenos Aires, Argentina 
593 |a Departamento de Quimica Inorganica, Analitica y Quimica-Fisica e INQUIMAE, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón II 1428, Buenos Aires, Argentina 
690 1 0 |a ACETONITRILE 
690 1 0 |a DOMAIN WALLS 
690 1 0 |a MOLECULAR DYNAMICS 
690 1 0 |a RESERVOIRS (WATER) 
690 1 0 |a CROSS-DIFFUSION 
690 1 0 |a EQUILIBRIUM CONCENTRATION 
690 1 0 |a INTERMEDIATE INTERVAL 
690 1 0 |a NONEQUILIBRIUM MOLECULAR DYNAMICS 
690 1 0 |a SOLVATION SHELL 
690 1 0 |a STRUCTURAL MODIFICATIONS 
690 1 0 |a TUBE WALLS 
690 1 0 |a CARBON NANOTUBES 
700 1 |a Elola, M.D. 
700 1 |a Laria, D. 
773 0 |d American Chemical Society, 2009  |g v. 113  |h pp. 14844-14848  |k n. 45  |p J Phys Chem B  |x 15206106  |w (AR-BaUEN)CENRE-5879  |t Journal of Physical Chemistry B 
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856 4 0 |u https://doi.org/10.1021/jp908971b  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_15206106_v113_n45_p14844_Rodriguez  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v113_n45_p14844_Rodriguez  |y Registro en la Biblioteca Digital 
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963 |a VARI 
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