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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
Molecular-dynamics simulations of premelting processes in Cr2O3
(American Physical Society, 1998)
Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong ...
Artículo
Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)
Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences associated with quantum states defining the Heisenberg constant J. For a series of ionic solids ...
Artículo
Surface structure of cubic aluminum oxide
(American Institute of Physics Publising LLC, 1994)
Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of γ-Al2O3. Starting from an ideal (100) face, a reconstruction process occurs in ...
Artículo
Monocapas de ácidos grasos I. Ácido esteárico sobre disoluciones acuosas de etanol
(1991)
Monocapas de ácidos grasos. I. Acido esteárico sobre disoluciones acuosas de etanol. Se ha estudiado la estructura y estabilidad de monocapas de ácido esteárico esparcidas sobre disoluciones acuosas que contienen etanol. ...
Artículo
Reorganization energies for charge transfer reactions in binary mixtures of dipolar hard sphere solvents: A Monte Carlo study
(AIP Publishing, 1998-12)
We study the behavior of the reorganization energy for simple charge transfer reactions in mixtures of dipolar hard sphere fluids by Monte Carlo simulation. The static dielectric constants of the solvents are also obtained ...
Artículo
Monocapas de ácidos grasos. III. Ácidos paimítico, láurico y oleíco sobre disoluciones acuosas que contienen solutos con grupos funcionales alcohólicos.
(1991)
Monocapas de ácidos grasos. III. Ácidos palmítico, láurico y oleico sobre disoluciones acuosas que contienen solutos con grupos funcionales alcohólicos. Se ha estudiado la influencia que ejercen la longitud y la insaturación ...
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
Effects of nonstoichiometry in the melting process of Y2O3 from molecular dynamics simulations
(American Physical Society, 1999)
Molecular dynamics simulations in the microcanonical ensemble of liquid yttrium oxide were performed at a temperature of 3100 K. Three different Y/O ratios were used in order to find out what the role of nonstoichiometry ...