TITLE

Simulation study of the role and structure of monatomic ions multiple hydration shells

AUTHOR(S)
Degreve, Leo; de Pauli, Vania Maria
PUB. DATE
January 1997
SOURCE
Journal of Chemical Physics;1/8/1997, Vol. 106 Issue 2, p655
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Focuses on the hydration structures of five monatomic cations and two monatomic anions by Monte Carlo NpT simulations conducted on infinite dilute aqueous electrolyte solutions. Definition of the complete first and second hydration shells; Method of maintenance of both complete hydration shells.
ACCESSION #
4163192

 

Related Articles

  • Polyelectrolytes confined to spherical cavities. Pais, A. A. C. C.; Miguel, M. G.; Linse, P.; Lindman, B. // Journal of Chemical Physics;7/15/2002, Vol. 117 Issue 3, p1385 

    The effects of confining a polyelectrolyte solution containing a polyion and its counterions in spherical cavities of different sizes have been investigated by Monte Carlo simulations using a simple model system. Polyions of three different linear charge densities and counterions of three...

  • Grand canonical Monte Carlo simulation of hydration forces between nonorienting and orienting structureless walls. Hayashi, Tomohiro; Pertsin, Alexander J.; Grunze, Michael // Journal of Chemical Physics;10/1/2002, Vol. 117 Issue 13, p6271 

    The hydration forces between structureless model walls were calculated using the grand canonical Monte Carlo technique. Several wall-water interaction potentials were tried, including both orientation independent and strongly directional potentials which reflected the preference of water for...

  • Double layer interactions in mono- and divalent electrolytes: A comparison of the anisotropic HNC theory and Monte Carlo simulations. Kjellander, Roland; Åkesson, Torbjörn; Jönsson, Bo; Marcˇelja, Stjepan // Journal of Chemical Physics;7/15/1992, Vol. 97 Issue 2, p1424 

    The interaction between charged surfaces in 1:1, 1:2, and 2:2 electrolyte solutions at various concentrations have been calculated using the anisotropic hypernetted chain (HNC) theory and Monte Carlo (MC) simulations. For divalent counterions, the surface interaction has an attractive minimum at...

  • Effects of ion size and valence on ion distribution in mixed counterion systems of rodlike polyelectrolyte solution. I. Mixed-size counterion systems with same valence. Nishio, Takuhiro; Minakata, Akira // Journal of Chemical Physics;12/15/2000, Vol. 113 Issue 23 

    The influence of the counterion size is investigated in the mixed counterion systems of the salt-free polyelectrolyte solution in a cylindrical cell model. The mixtures of two species of the counterion having the same valence and different size are simulated systematically by means of the Monte...

  • Multipolar electrolyte solution models. III. Free energy of the charged and dipolar hard sphere mixture. Peters, Günther H.; Eggebrecht, John // Journal of Chemical Physics;1/15/1993, Vol. 98 Issue 2, p1546 

    Helmholtz free energies, internal energies, and pressures of mixtures of charged and dipolar hard spheres are obtained from Monte Carlo computer simulation. Ionic and solvent contributions to these properties of this electrolyte solution model are reported for a large number of states, with...

  • Multipolar electrolyte solution models. II. Monte Carlo convergence and size dependence. Eggebrecht, John; Peters, Günther H. // Journal of Chemical Physics;1/15/1993, Vol. 98 Issue 2, p1539 

    Monte Carlo simulations of mixtures of charged and multipolar hard spheres with equivalent diameters are presented. A solution with dipolar solvent at a state point considered earlier, with greatly different results, by Chan et al. [Mol. Phys. 66, 299 (1989)] and by Caillol et al. [Mol. Phys....

  • A refined Monte Carlo study of Mg2+ and Ca2+ hydration. Bernal-Uruchurtu, M. I.; Ortega-Blake, I. // Journal of Chemical Physics;7/22/1995, Vol. 103 Issue 4, p1588 

    Monte Carlo simulations of the hydration of Ca2+ and Mg2+ were performed. The interaction potential used includes polarization and nonadditivity, factors that have been reported to be critical for the proper description of hydration. The effect of cell size, amount of configurations needed to...

  • Salt Effect on Osmotic Pressure of Polyelectrolyte Solutions: Simulation Study. Carrillo, Jan-Michael Y.; Dobrynin, Andrey V. // Polymers (20734360);Jul2014, Vol. 6 Issue 7, p1897 

    We present results of the hybrid Monte Carlo/molecular dynamics simulations of the osmotic pressure of salt solutions of polyelectrolytes. In our simulations, we used a coarse-grained representation of polyelectrolyte chains, counterions and salt ions. During simulation runs, we alternate Monte...

  • Self-consistent integral equation theory for semiflexible chain polyelectrolyte solutions. Shew, Chwen-Yang; Chwen-Yang Shew; Yethiraj, Arun // Journal of Chemical Physics;11/15/2000, Vol. 113 Issue 19 

    A self-consistent integral equation theory is presented for the conformational behavior and static structure of polyelectrolyte solutions composed of semiflexible chain molecules. The free energy of the solution is expressed as the sum of an elastic, a Coulombic, and a medium-induced...

Share

Read the Article

Courtesy of NEW JERSEY STATE LIBRARY

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics