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Artículo
The primitive model of ionic fluids near its critical point in the Poisson–Boltzmann and modified Poisson–Boltzmann theories
(AIP Publishing, 1994-02)
The Poisson–Boltzmann (PB) and modified Poisson–Boltzmann (MPB) theories are used to investigate the primitive model of ionic fluids in the low density–large coupling regime where the liquid–vapor transition is situated. ...
Artículo
Microheterogeneous catalysis
(MDPI, 2010)
The catalytic effect of micelles, polymers (such as DNA, polypeptides) and nanoparticles, saturable receptors (cyclodextrins and calixarenes) and more complex systems (mixing some of the above mentioned catalysts) have ...
Artículo
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002-01)
The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model and periodic-supercell approaches. Furthermore, several treatments of electronic exchange and correlation ...
Artículo
Potentiostatic infrared titration of 11-mercaptoundecanoic acid monolayers
(Elsevier, 2014)
In situ IR difference spectra of 11-mercaptoundecanoic acid monolayers deposited on gold have been recorded as a function of both solution pH* and substrate's potential. IR spectra recorded under voltammetric conditions ...
Ponencia
The aquation of Po(IV): A quantum chemical study
(American Institute of Physics, 2007)
The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is paid to the level of calculation needed to properly describe the system under study: Po(IV) coordination ...
Artículo
Molecular-dynamics simulations of (NaO2)x(SiO2)1-x glasses: Relation between distribution and diffusive behavior of Na atoms
(American Physical Society, 1998)
Molecular-dynamics simulations of sodium silicate glasses in a range of alkali concentration going from 1.8% to 33.33% molar of Na2O are reported. Our simulations show that there is a tight relationship between Na atoms ...
Artículo
Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
(American Institute of Physics Publising LLC, 1999)
The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the basis of a well-defined property (that of the bare ion or its hydrate) is reexamined considering ...
Artículo
Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
(American Physical Society, 2001)
Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption near-edge structure (XANES) spectra to obtain a theoretical estimation of the spectrum corresponding ...
Artículo
Molecular-dynamics simulations of liquid aluminum oxide
(American Physical Society, 1998)
The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based on molecular-dynamics simulations in the microcanonical ensemble of liquid aluminum oxide. The ...