Search results for "Diffusion"
showing 10 items of 1615 documents
The environmental product declaration EPD with a particular application to a solar thermal collector
2003
The principles of sustainable development and of Integrated Product Policy are applied in new voluntary regulations, which have been internationally agree. The aim is to grant transparency of environmental information and to promote the diffusion of environmentally friendly products. A new tool under study is the Environmental Product Declaration (EPD), a technical paper annexed to products that synthesises their energy and environmental performances. This paper points out the reasons for developing EPD for the energy sector, and puts special focus upon renewable energy systems, products whose environmental performances are often not clearly defined. We describe how results of a LCA upon a …
Thermal effects during adsorption of n-butane on a slilicalite-1 membrane. A non-equilibrium molecular dynamics study
2007
Abstract Non-equilibrium molecular dynamic (NEMD) simulations have been used to study the kinetics of adsorption of n-butane molecules in a silicalite membrane. We have chosen this simple well-known process to demonstrate that the process is characterized by two stages, both non-isothermal. In the first stage the large chemical driving force leads to a rapid uptake of n-butane in all the membrane and a simultaneous increase in the membrane temperature, explained by the large enthalpy of adsorption, Δ H = − 61.6 kJ / mol butane. A diffusion coefficient for transport across the external surface layer is calculated from the relaxation time; a value of 3.4 × 10 −9 m 2 / s is found. During the a…
Thermal Diffusion and Partial Molar Enthalpy Variations of n-Butane in Silicalite-1
2008
International audience; We report for the first time the heat of transfer and the Soret coefficient for n-butane in silicalite-1. The heat of transfer was typically 10 kJ/mol. The Soret coefficient was typically 0.006 K−1 at 360 K. Both varied with the temperature and the concentration. The thermal conductivity of the crystal with butane adsorbed was 1.46 ±0.07 W/Km. Literature values of the isosteric enthalpy of adsorption, the concentration at saturation, and the diffusion coefficients were reproduced. Non-equilibrium molecular dynamics simulations were used to find these results, and a modified heat exchange algorithm, Soft-HEX, was developed for the purpose. Enthalpies of butane were al…
Colossal barocaloric effects in the complex hydride Li$_{2}$B$_{12}$H$_{12}$
2021
Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. Solid-state cooling exploits the thermal response of caloric materials to external fields and represents a promising alternative to current refrigeration methods. However, most of the caloric materials known to date present relatively small adiabatic temperature changes ($|\Delta T| \sim 1$ K) and/or limiting irreversibility issues resulting from significant phase-transition hysteresis. Here, we predict the existence of colossal barocaloric effects (isothermal entropy changes of $|\Delta S| \sim 100$ JK$^{-1}…
Magic numbers, excitation levels, and other properties of small neutral math clusters (N < 50)
2006
The ground-state energies and the radial and pair distribution functions of neutral math clusters are systematically calculated by the diffusion Monte Carlo method in steps of one math atom from 3 to 50 atoms. In addition the chemical potential and the low-lying excitation levels of each cluster are determined with high precision. These calculations reveal that the “magic numbers” observed in experimental math cluster size distributions, measured for free jet gas expansions by nondestructive matter-wave diffraction, are not caused by enhanced stabilities. Instead they are explained in terms of an enhanced growth due to sharp peaks in the equilibrium concentrations in the early part of the e…
Efficiency range of the Belousov-Zhabotinsky reaction to induce the self-organization of transient bonds in metallo-supramolecular polymeric systems.
2020
The periodic change of the oxidation state of the metal catalyst in the oscillating Belousov-Zhabotinsky (BZ) reaction has been reported to establish a periodic organization of metallo-supramolecular bonds in polymeric systems, which results in autonomous viscosity oscillations. To appraise the possible extent of quantitative control on the viscosity oscillation features, we assess how the kinetics of the BZ reaction affects the periodic self-organization of the metal-ligand coordination, and vice versa. Our model system includes mono-, bis-, and tetra-functional polyethyleneglycol (PEG) precursors end grafted with terpyridine ligands that are complexed with ruthenium ions, which oscillate …
Different Sorption Behaviors for Wine Polyphenols in Contact with Oak Wood
2007
The evolution of polyphenols of enological interest- monomeric anthocyanins, (+)-catechin, (-)-epicatechin, gallic acid, and trans-resveratrol-in the presence of oak wood was investigated in aging-model conditions. Disappearance kinetics showed that, except for gallic acid, all of the wine polyphenols tend to disappear from the model wine in presence of oak wood, to reach an equilibrium after 20 days of contact. At equilibrium, the higher disappearance rates were obtained for monomeric anthocyanins and trans-resveratrol with values of 20 and 50%, respectively. For monomeric anthocyanins, the rate of disappearance seemed to be independent of their nature. In order to evaluate the contributio…
A dynamic air–liquid interface system for in vitro mimicking of the nasal mucosa
2022
The development of an in vitro 3D model for the growth of the nasal mucosa cells can improve the therapy and the study of pathological states for subjects with chronic airway conditions. We have previously characterized a system consisting of a scaffold with an internal channel and a perfusion bioreactor with two independent flows provided by an external and an internal circuit, respectively. In this paper, this system was designed as a model of the nasal cavity, in which cells, grown on the inner surface of the scaffold channel, would be in contact at the same time with both culture medium, supplied by the external circuit, and air, provided with the internal flow. To ensure adequate nutri…
Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene
2016
Nucleation of homo- (Ni, Pd, Re, Pt) and heterometallic (Ni–Pd, Re–Pt) clusters on monovacancy sites of a graphene sheet has been investigated by means of periodic density functional theory calculations. It is shown that a vacant site in graphene is an effective nucleation center for both the monometallic and bimetallic clusters, whose characteristics are described in terms of structural distortions, nucleation energetics, affinities between different metal atoms, metal–carbon interactions, and ease of diffusion of metal atoms on graphene.