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1.
Molecular dynamics calculations were carried out in order to investigate the hydration structure of uranyl in aqueous solution. The CF1 model of flexible water molecules is used. This model allows one to investigate a hydrolysis reaction for water molecules in the first uranyl hydration shell. Charge redistribution effects on hydrolysis products are also taken into account. We found five ligands in uranyl hydration shell, which is of bipyramidal pentacoordinated structure. The charge redistribution effects resulted in ligands of four water molecules and one hydroxyl, which was found closer to uranium than the other ligands. 相似文献
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Wertheim’s integral equation theory for associating fluids is reformulated for the study of the connectedness properties of
associating hard spheres with four bonding sites. The association interaction is described as a square-well saturable attraction
between these sites. The connectedness version of the Ornstein-Zernike (OZ) integral equation is supplemented by the PY-like
closure relation and solved analytically within an ideal network approximation in which the network is represented as resulting
from the crossing of ideal polymer chains. The pair connectedness functions and the mean cluster size are calculated and discussed.
The condition for the percolation transition and the analytical form of the percolation threshold are derived. The connection
of the percolation with the gas-liquid phase transition is discussed. 相似文献
3.
Vakarin EV Filippov AE Badiali JP Holovko MF 《Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics》1999,60(1):660-670
Employing a generalized lattice gas theory and the Brownian dynamics simulation, we show that the competing displacive interaction in an adsorbate may cause a continuous distortive transition in the underlying substrate. The threshold for the transition is determined by the competition of the substrate rigidity and the quasielastic energy induced by the adsorbate. In the presence of a strong pinning and repulsive lateral interaction, the resulting structure appears as a compromise between the square lattice of the substrate and the hexagonal arrangement of the adsorbate. For hexagonal substrate lattices the simulation demonstrates that various adsorbate structures (from honeycomb lattices to quasicrystalline pentagonal configurations) may be observed, depending on the effective radii of interaction. Due to the long-ranged coupling the substrate may acquire a substructure induced by the adsorbate. This paper represents a generalization of the work published in Phys. Rev. Lett. 81, 3904 (1998). 相似文献
4.
Based on a new and consistent formulation of scaled particle theory for a fluid confined in random porous media, a series of new approximations are proposed and one of them gives equations of state with excellent accuracy for a hard sphere fluid adsorbed in a hard sphere or an overlapping hard sphere matrix. Although the initial motivation was to remedy a flaw in a previous formulation of the scaled particle theory for a confined fluid, the new formulation is not a trivial and straightforward correction of the previous one. A few conceptual and significant modifications have to be introduced for developing the present formulation. 相似文献
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Russian Chemical Bulletin - 相似文献
6.
M. F. Holovko A. D. Trokhymchuk I. A. Protsykevich Douglas J. Henderson 《Journal of statistical physics》1993,72(5-6):1391-1399
The Laplace transform is obtained for the pair distribution function between a pair of ions, an ion and a macroion, and a pair of macroions in an ion-dipole fluid. This fluid is a simplified model of an electrolyte with a discrete model of solvent (hard spheres with embedded point dipoles). From these results, an expression for the solvation force between macroions is obtained. This result consists of the classical DLVO result plus a series of corrections. 相似文献
7.
In this paper the contact value of the charge profile at a charged interface is presented as the sum of the normal component of the Maxwell electrostatic tensor and a new electrostatic property defined by the integral from the product of the gradient of the electrical potential and the singlet distribution function of coions (ions with sign of the charge equal to that of the interface). On physical arguments, it is conjectured that this new property is a monotonic function of the electrical charge at the wall and is limited by the bulk electrolyte pressure for large electrical charges at the wall. Using the contact theorems for the density and the charge profiles, the exact expressions for the contact values of the profiles of coions and counterions are derived and some related general properties are discussed. 相似文献
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We adopt a field-theoretical approach to study the structure and thermodynamics of a spatially confined fluid interacting with the Yukawa potential. We derive analytic expressions for the pressure, the Helmholtz free energy, the correlation function, the density profile, and the adsorption. Different simple analytic expressions of the density profile are compared with the numerical estimation of the mean field results. Beyond the mean field approximation, we show that fluctuations can contribute significantly to the properties of the system. Notably they lead to a desorption phenomenon regardless of the sign of the interaction. As a consequence, a non-monotonous density profile at the wall and adsorption curves as a function of the density are found for some systems. This behaviour rationalizes the ionic depletion phenomenon responsible for the anomalous behaviour of the electric capacitance as a function of temperature. Particular attention is given to the contact theorem condition. 相似文献