Enhanced Hydrogen Storage in Gold-doped Carbon Nanotubes: A first-principles study

Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and extreme operational conditions. Here we propose Au-doped carbon nanotubes (CNTs) as an efficient alternative for reversible hydrogen capture at high temperatures. This work investigates the properties of several modified CNTs using density functional theory. We analyze the binding and formation energies of the uniformed Au-doped CNTs and assess their adsorption capability. The hydrogen storage mechanisms of the nanostructures are studied in depth using partial density of states and charge transfer analysis showing that the increase of diameter has a positive effect on the outcome. Our findings show that the modified structures are able to capture from six to nine hydrogen molecules per gold atom, achieving volumetric capacities ranging from 154 to 330 g/l, surpassing the DOE target. In addition, the calculated desorption temperatures indicate high performance of Au-doped CNTs, obtaining hydrogen capture-release working conditions above 200 K

Theory and experiment of differential acoustic resonance spectroscopy

Abstract Recent advances in Differential Acoustic Resonance Spectroscopy (DARS) techniques have given rise to applications in the field of poromechanics. We report on the experimental demonstration of bulk modulus measurements on poroelastic samples at sonic frequencies (1 kHz) with DARS. Normal mode perturbation is due to scattering of a foreign object (i.e., a rock sample) within an otherwise fluid-filled resonator. The perturbation theory on an elastic object determines its bulk modulus (inverse compressibility). The experimental bulk modulus of medium-to high-permeability (>10 mD) poroelastic samples is in agreement with predictions from quasi-static loading of a porous sphere using the Biot theory. This result demonstrates that pore fluid flow governs the dominant relaxation process of the rock during compression. For low-permeability samples (<10 mD), pressure equilibration via slow wave diffusion is limited, and only qualitative agreement is found between the upper bound (Gassmann undrained modulus) and the lower bound (volume-weighted compressibilities of the two constituents). DARS experiments, in conjunction with the poroelastic theory presented here, allow one to infer such rock physical properties as the effective bulk modulus at sonic frequencies

Theory and experiment of differential acoustic resonance spectroscopy

Recent advances in Differential Acoustic Resonance Spectroscopy (DARS) techniques have given rise to applications in the field of poromechanics. We report on the experimental demonstration of bulk modulus measurements on poroelastic samples at sonic frequencies (1 kHz) with DARS. Normal mode perturbation is due to scattering of a foreign object (i.e., a rock sample) within an otherwise fluid-filled resonator. The perturbation theory on an elastic object determines its bulk modulus (inverse compressibility). The experimental bulk modulus of medium- to high-permeability (>10 mD) poroelastic samples is in agreement with predictions from quasi-static loading of a porous sphere using the Biot theory. This result demonstrates that pore fluid flow governs the dominant relaxation process of the rock during compression. For low-permeability samples (<10 mD), pressure equilibration via slow wave diffusion is limited, and only qualitative agreement is found between the upper bound (Gassmann undrained modulus) and the lower bound (volume-weighted compressibilities of the two constituents). DARS experiments, in conjunction with the poroelastic theory presented here, allow one to infer such rock physical properties as the effective bulk modulus at sonic frequencies

Homogeneous water nucleation in carbon dioxide–nitrogen mixtures: Experimental study on pressure and carrier gas effects

New homogeneous nucleation experiments are presented at 240 K for water in carrier gas mixtures of nitrogen with carbon dioxide molar fractions of 5%, 15%, and 25%. The pulse expansion wave tube is used to test three different pressure conditions, namely, 0.1, 1, and 2 MPa. In addition, a restricted series of nucleation experiments is presented for 25% carbon dioxide mixtures at temperatures of 234 and 236 K at 0.1 MPa. As pressure and carbon dioxide content are increased, the nucleation rate increases accordingly. This behavior is attributed to the reduction in the water surface tension by the adsorption of carrier gas molecules. The new data are compared with theoretical predictions based on the classical nucleation theory and on extrapolations of empirical surface tension data to the supercooled conditions at 240 K. The extrapolation is carried out on the basis of a theoretical adsorption/surface tension model, extended to multi-component mixtures. The theoretical model appears to strongly overestimate the pressure and composition dependence. At relatively low pressures of 0.1 MPa, a reduction in the nucleation rates is found due to an incomplete thermalization of colliding clusters and carrier gas molecules. The observed decrease in the nucleation rate is supported by the theoretical model of Barrett, generalized here for water in multi-component carrier gas mixtures. The temperature dependence of the nucleation rate at 0.1 MPa follows the scaling model proposed by Hale [J. Chem. Phys. 122, 204509 (2005)]

Influence of pore roughness on high-frequency permeability

The high-frequency behavior of the fluid velocity patterns for smooth and corrugated pore channels is studied. The classical approach of Johnson et al. [J. Fluid Mech. 176, 379 (1987)] for smooth geometries is obtained in different manners, thus clarifying differences with Sheng and Zhou [Phys. Rev. Lett. 61, 1591 (1988)] and Avellaneda and Torquato [Phys. Fluids A 3, 2529 (1991)]. For wedge-shaped pore geometries, the classical approach is modified by a nonanalytic extension proposed by Achdou and Avellaneda [Phys. Fluids A 4, 2561 (1992)]. The dependency of the nonanalytic extension on the apex angle of the wedge was derived. Precise numerical computations for various apex angles in two-dimensional channels confirmed this theoretical dependency, which is somewhat different from the original Achdou and Avellaneda predictions. Moreover, it was found that the contribution of the singularities does not alter the parameters of the classical theory by Johnson et al..GeotechnologyCivil Engineering and Geoscience