Impact of surface roughness on diffusion of confined fluids

Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat particle-boundary collisions in different ways and also various types of physically (i.e., geometrically) rough boundaries. We show that, for moderately dense fluids, the ratio of the self diffusivity of a rough wall system to that of an appropriate smooth-wall reference system is a linear function of the reciprocal wall separation, with the slope depending on the nature of the roughness. We also discuss some simple practical ways to use this information to predict confined hard-sphere fluid behavior in different rough-wall systems

Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid

When a phase-separated binary ($A+B$) mixture is exposed to a wall, that preferentially attracts one of the components, interfaces between A-rich and B-rich domains in general meet the wall making a contact angle $\theta$. Young's equation describes this angle in terms of a balance between the $A-B$ interfacial tension $\gamma_{AB}$ and the surface tensions $\gamma_{wA}$, $\gamma_{wB}$ between, respectively, the $A$- and $B$-rich phases and the wall, $\gamma _{AB} \cos \theta =\gamma_{wA}-\gamma_{wB}$. By Monte Carlo simulations of bridges, formed by one of the components in a binary Lennard-Jones liquid, connecting the two walls of a nanoscopic slit pore, $\theta$ is estimated from the inclination of the interfaces, as a function of the wall-fluid interaction strength. The information on the surface tensions $\gamma_{wA}$, $\gamma_{wB}$ are obtained independently from a new thermodynamic integration method, while $\gamma_{AB}$ is found from the finite-size scaling analysis of the concentration distribution function. We show that Young's equation describes the contact angles of the actual nanoscale interfaces for this model rather accurately and location of the (first order) wetting transition is estimated.Comment: 6 pages, 6 figure

Simple model of adsorption on external surface of carbon nanotubes: a new analytical approach basing on molecular simulation data

Nitrogen adsorption on carbon nanotubes is wide- ly studied because nitrogen adsorption isotherm measurement is a standard method applied for porosity characterization. A further reason is that carbon nanotubes are potential adsorbents for separation of nitrogen from oxygen in air. The study presented here describes the results of GCMC simulations of nitrogen (three site model) adsorption on single and multi walled closed nanotubes. The results obtained are described by a new adsorption isotherm model proposed in this study. The model can be treated as the tube analogue of the GAB isotherm taking into account the lateral adsorbate-adsorbate interactions. We show that the model describes the simulated data satisfactorily. Next this new approach is applied for a description of experimental data measured on different commercially available (and characterized using HRTEM) carbon nanotubes. We show that generally a quite good fit is observed and therefore it is suggested that the observed mechanism of adsorption in the studied materials is mainly determined by adsorption on tubes separated at large distances, so the tubes behave almost independently

From Capillary Condensation to Interface Localization Transitions in Colloid Polymer Mixtures Confined in Thin Film Geometry

Monte Carlo simulations of the Asakura-Oosawa (AO) model for colloid-polymer mixtures confined between two parallel repulsive structureless walls are presented and analyzed in the light of current theories on capillary condensation and interface localization transitions. Choosing a polymer to colloid size ratio of q=0.8 and studying ultrathin films in the range of D=3 to D=10 colloid diameters thickness, grand canonical Monte Carlo methods are used; phase transitions are analyzed via finite size scaling, as in previous work on bulk systems and under confinement between identical types of walls. Unlike the latter work, inequivalent walls are used here: while the left wall has a hard-core repulsion for both polymers and colloids, at the right wall an additional square-well repulsion of variable strength acting only on the colloids is present. We study how the phase separation into colloid-rich and colloid-poor phases occurring already in the bulk is modified by such a confinement. When the asymmetry of the wall-colloid interaction increases, the character of the transition smoothly changes from capillary condensation-type to interface localization-type. The critical behavior of these transitions is discussed, as well as the colloid and polymer density profiles across the film in the various phases, and the correlation of interfacial fluctuations in the direction parallel to the confining walls. The experimental observability of these phenomena also is briefly discussed.Comment: 36 pages, 15 figure

Synthesis of an ordered mesoporous carbon with graphitic characteristics and its application for dye adsorption

An ordered mesoporous carbon (OMC) was prepared by a chemical vapor deposition technique using liquid petroleum gas (LPG) as the carbon source. During synthesis, LPG was effectively adsorbed in the ordered mesopores of SBA-15 silica and converted to a graphitic carbon at 800 °C. X-ray diffraction and nitrogen adsorption/desorption data and high-resolution transmission electron microscopy (HRTEM) of the OMC confirmed its ordered mesoporous structure. The OMC was utilized as an adsorbent in the removal of dyes from aqueous solution. A commercial powder activated carbon (AC) was also investigated to obtain comparative data. The efficiency of the OMC for dye adsorption was tested using acidic dye acid orange 8 (AO8) and basic dyes methylene blue (MB) and rhodamine B (RB). The results show that adsorption was affected by the molecular size of the dye, the textural properties of carbon adsorbent and surface-dye interactions. The adsorption capacities of the OMC for acid orange 8 (AO8), methylene blue (MB) and rhodamine B (RB) were determined to be 222, 833, and 233 mg/g, respectively. The adsorption capacities of the AC for AO8, MB, and RB were determined to be 141, 313, and 185 mg/ g, respectively. The OMC demonstrated to be an excellent adsorbent for the removal of MB from wastewater.Web of Scienc

Procedure to determine the impact of the surface film resistance on the hygric properties of composite clay/fibre plasters

International audienc

Oxygen Absorption in Free-Standing Porous Silicon: A Structural, Optical and Kinetic Analysis

Porous silicon (PSi) is a nanostructured material possessing a huge surface area per unit volume. In consequence, the adsorption and diffusion of oxygen in PSi are particularly important phenomena and frequently cause significant changes in its properties. In this paper, we study the thermal oxidation of p+-type free-standing PSi fabricated by anodic electrochemical etching. These free-standing samples were characterized by nitrogen adsorption, thermogravimetry, atomic force microscopy and powder X-ray diffraction. The results show a structural phase transition from crystalline silicon to a combination of cristobalite and quartz, passing through amorphous silicon and amorphous silicon-oxide structures, when the thermal oxidation temperature increases from 400 to 900 °C. Moreover, we observe some evidence of a sinterization at 400 °C and an optimal oxygen-absorption temperature about 700 °C. Finally, the UV/Visible spectrophotometry reveals a red and a blue shift of the optical transmittance spectra for samples with oxidation temperatures lower and higher than 700 °C, respectively

Vanadium oxide supported on porous clay heterostructure for the partial oxidation of hydrogen sulphide to sulfur

Vanadium oxide supported on porous clay heterostructures (PCH) catalysts have been synthesized, characterized and evaluated in the selective oxidation of H2S to elemental sulfur. The catalysts were characterized by XRD, adsorption-desorption of N-2 at -196 degrees C, diffuse reflectance UV-vis, H-2-TPR, Raman spectroscopy and XPS. The catalysts with higher vanadium content are more active and selective, exhibiting a H2S conversion close to 70% after 360h on stream with a high selectivity toward elemental sulfur and a low formation of undesired SO2. The catalysts with V2O5 crystallites have shown a higher activity and resistance to the deactivation. The analysis of the spent catalyst has revealed the formation of V4O9 crystals during the catalytic test, which has been reported as the active phase in the selective oxidation of the H2S. (C) 2015 Elsevier B.V. All rights reserved.The authors would like to thank the DGICYT in Spain (Projects CTQ2012-37925-C03-01, CTQ2012-37925-C03-03 and FEDER funds, and MAT2010-19837-C06-05) and project of Excellence of Junta de Andalucia (project P12-RNM-1565) for financial support. A. Natoli thanks to SECAT (Spain) for a grant.Soriano Rodríguez, MD.; Cecilia, JA.; Natoli, A.; Jimenez-Jimenez, J.; López Nieto, JM.; Rodriguez Castellon, E. (2015). Vanadium oxide supported on porous clay heterostructure for the partial oxidation of hydrogen sulphide to sulfur. Catalysis Today. 254:36-42. https://doi.org/10.1016/j.cattod.2014.12.022S364225