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High density hydrogen storage in nanocavities: Role of the electrostatic interaction
(ScienceDirect, 2013-01-16)
High density hydrogen storage in nanocavities: Role of the electrostatic interaction
(ScienceDirect, 2013-01-16)
Density functional study of acrolein adsorption on Pt (111)
(Pergamon-Elsevier Science Ltd, 2014-01)
The electronic structure and bonding of acrolein (propenal) adsorption on Pt (111) were studied by density functional calculations (DFT). We optimized different adsorption configurations on the surface using the VASP code. ...
Critical adsorption of polyelectrolytes onto planar and convex highly charged surfaces: the nonlinear Poisson-Boltzmann approach
(Iop Publishing Ltd, 2016-08-18)
We study the adsorption-desorption transition of polyelectrolyte chains onto planar, cylindrical and spherical surfaces with arbitrarily high surface charge densities by massive Monte Carlo computer simulations. We examine ...
Critical adsorption of multiple polyelectrolytes onto a nanosphere: splitting the adsorption-desorption transition boundary
(2020-06-01)
Employing extensive Monte Carlo computer simulations, we investigate in detail the properties of multichain adsorption of charged flexible polyelectrolytes (PEs) onto oppositely charged spherical nanoparticles (SNPs). We ...
Adsorption of polyelectrolytes onto oppositely charged cylindrical macroions
(2013-06-28)
In this work we investigate the adsorption of polyelectrolyte chains onto uniformly charged cylindrical macroions by means of the Metropolis Monte Carlo simulations and weighted histogram analysis method. Adopting a ...
Adsorption of polyelectrolytes onto oppositely charged cylindrical macroions
(2013-06-28)
In this work we investigate the adsorption of polyelectrolyte chains onto uniformly charged cylindrical macroions by means of the Metropolis Monte Carlo simulations and weighted histogram analysis method. Adopting a ...
Thermogravimetry as a reliable tool to estimate the density of silanols on a silica gel surface
(Kluwer Academic PublDordrechtHolanda, 1998)
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.
(Soc Brasileira Quimica, 2001-07-01)
The adsorption of H And S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The ...
NCO adsorption over SiO2 and Cu/SiO2 cluster models from density functional theory
(Elsevier Science, 2004-11)
The adsorption of NCO over two types of surface defects on silica surface, Si• and Si-O•, were studied using the density functional theory formalism. The adsorption is preferred on Si• site in agreement with experimental ...