June 2016 - 7 articles
We propose an online adaptive local-global POD-DEIM model reduction method for flows in heterogeneous porous media. The main idea of the proposed method is to use local online indicators to decide on the global update, which is performed via reduced...
In the cathode side of a polymer electrolyte fuel cell (PEFC), a micro porous layer (MPL) added between the catalyst layer (CL) and the gas diffusion layer (GDL) plays an important role in water management. In this work, by using both quasi-static an...
Benchmark calculations provide a large amount of information that can be very useful in assessing the performance of density functional approximations, and for choosing the one to use. In order to condense the information some indicators are provided...
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the semiclassic...
In this paper, the Diffusion Limited Cluster Aggregation (DLCA) method is employed to reconstruct the three-dimensional network of silica aerogel. Then, simulation of nitrogen adsorption at 77 K in silica aerogel is conducted by the Grand Canonical M...
We model the behavior of an ideal liquid junction, across a porous and possibly charged medium between two ion-containing solutions, by means of the Nernst–Planck equation for the stationary state, in conditions of local electroneutrality. An analyti...
Finite-temperature density functional theory (DFT) has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM).Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density m...
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