Confined Polar Mixtures within Cylindrical Nanocavities

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Using molecular dynamics experiments, we have extended our previous analysis of equimolar mixtures of water and acetonitrile confined between silica walls [J. Phys. Chem. B 2009, 113, 12744] to examine similar solutions trapped within carbon nanotubes and cylindrical silica pores. Two different carb...

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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 2010
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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100 1 |a Rodriguez, J. 
245 1 0 |a Confined Polar Mixtures within Cylindrical Nanocavities 
260 |b American Chemical Society  |c 2010 
270 1 0 |m Laria, D.; Departamento de Física, Comisión Nacional de Energía Atómica, Avenida Libertador 8250, (1429) Buenos Aires, Argentina; email: dhlaria@cnea.gov.ar 
506 |2 openaire  |e Política editorial 
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520 3 |a Using molecular dynamics experiments, we have extended our previous analysis of equimolar mixtures of water and acetonitrile confined between silica walls [J. Phys. Chem. B 2009, 113, 12744] to examine similar solutions trapped within carbon nanotubes and cylindrical silica pores. Two different carbon tube sizes were investigated, (8,8) tubes, with radius Rcnt = 0.55 nm, and (16,16) ones, with Rcnt = 1.1 nm. In the narrowest tubes, we found that the cylindrical cavity is filled exclusively by acetonitrile; as the radius of the tube reaches ∼1 nm, water begins to get incorporated within the inner cavities. In (16,16) tubes, the analysis of global and local concentration fluctuations shows a net increment of the global acetonitrile concentration; in addition, the aprotic solvent is also the prevailing species at the vicinity of the tube walls. Mixtures confined within silica nanopores of radius ∼1.5 nm were also investigated. Three pores, differing in the effective wall/solvent interactions, were analyzed, (i) a first class, in which dispersive forces prevail (hydrophobic cavities), (ii) a second type, where oxygen sites at the pore walls are transformed into polar silanol groups (hydrophilic cavities), and (iii) finally, an intermediate scenario, in which 60% of the OH groups are replaced by mobile trimethylsilyl groups. Within the different pores, we found clear distinctions between the solvent layers that lie in close contact with the silica substrate and those with more central locations. Dynamical modes of the confined liquid phases were investigated in terms of diffusive and rotational time correlation functions. Compared to bulk results, the characteristic time scales describing different solvent motions exhibit significant increments. In carbon nanotubes, the most prominent modifications operate in the narrower tubes, where translations and rotations become severely hindered. In silica nanopores, the manifestations of the overall retardations are more dramatic for solvent species lying at the vicinity of trimethylsilyl groups. © 2010 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 Química Inorgánica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón II, (1428) Buenos Aires, Argentina 
690 1 0 |a ACETONITRILE 
690 1 0 |a CARBON NANOTUBES 
690 1 0 |a HYDROPHOBICITY 
690 1 0 |a MIXTURES 
690 1 0 |a MOLECULAR DYNAMICS 
690 1 0 |a ORGANIC SOLVENTS 
690 1 0 |a OXYGEN 
690 1 0 |a SILICA 
690 1 0 |a TUBES (COMPONENTS) 
690 1 0 |a APROTIC SOLVENTS 
690 1 0 |a CARBON TUBE 
690 1 0 |a CHARACTERISTIC TIME 
690 1 0 |a CONCENTRATION FLUCTUATION 
690 1 0 |a CONFINED LIQUIDS 
690 1 0 |a CYLINDRICAL CAVITIES 
690 1 0 |a DIFFERENT SOLVENTS 
690 1 0 |a DISPERSIVE FORCES 
690 1 0 |a EQUIMOLAR MIXTURES 
690 1 0 |a HYDROPHOBIC CAVITIES 
690 1 0 |a INNER CAVITIES 
690 1 0 |a NANO-CAVITIES 
690 1 0 |a OH GROUP 
690 1 0 |a OXYGEN SITE 
690 1 0 |a PORE WALL 
690 1 0 |a SILANOL GROUPS 
690 1 0 |a SILICA PORES 
690 1 0 |a SILICA SUBSTRATE 
690 1 0 |a SIMILAR SOLUTION 
690 1 0 |a SOLVENT SPECIES 
690 1 0 |a TIME CORRELATION FUNCTIONS 
690 1 0 |a TRIMETHYLSILYL GROUPS 
690 1 0 |a TUBE WALLS 
690 1 0 |a NANOPORES 
700 1 |a Elola, M.D. 
700 1 |a Laria, D. 
773 0 |d American Chemical Society, 2010  |g v. 114  |h pp. 7900-7908  |k n. 23  |p J Phys Chem B  |x 15206106  |w (AR-BaUEN)CENRE-5879  |t Journal of Physical Chemistry B 
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