TITLE

Structure and dynamics of Cl-(H2O)20 clusters: The effect of the polarizability and the charge of the ion

AUTHOR(S)
Perera, Lalith; Berkowitz, Max L.
PUB. DATE
June 1992
SOURCE
Journal of Chemical Physics;6/1/1992, Vol. 96 Issue 11, p8288
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The effect of the polarizability and the sign of the ionic charge were studied in Cl-(H2O)20 clusters using molecular dynamics computer simulation technique. From our simulations we concluded that the reduction in the ionic polarizability did not significantly change the structure and dynamics of the Cl-(H2O)20 cluster, but the inversion of the sign of the ionic charge produced a large effect. The energetic considerations helped us to understand why Cl- is located on the surface of the cluster. By being on the surface the anion permits the creation of the hydrogen bonded network between water molecules and that lowers the total energy of the cluster. Simulations with the inverted sign of the ionic charge correspond to that with a hypothetical ‘‘Cl+ ’’ ion which is similar in size and polarizability to a Cs+ ion. The dynamical structures and the quenched structures of Cl+(H2O)20 clusters are compared with the idealized structure of the Cs+(H2O)20 cluster proposed recently [A. Selinger and A. W. Castleman, Jr., J. Phys. Chem. 95, 8442 (1991)].
ACCESSION #
7614818

 

Related Articles

  • Cubic and hexagonal symmetries in LiCl nanoclusters. Rodrigues, P. C. R.; Fernandes, F. M. S. Silva // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Jul2007, Vol. 44 Issue 1, p109 

    Cubic and hexagonal symmetries are observed in molecular dynamics simulations of lithium chloride unconstrained nanoclusters, using the Born-Mayer-Huggins (BMH) potential model. Phase changes between the two solid phases, and solid-liquid coexistences, are studied for LiCl clusters with a number...

  • A polarizable ion model for the structure of molten AgI. Bitrián, Vicente; Trullàs, Joaquim; Silbert, Moises // Journal of Chemical Physics;1/14/2007, Vol. 126 Issue 2, p021105 

    The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten AgI at 923 K using a polarizable ion model. This model is based on a rigid ion potential, to which the many body interactions due to the anions induced polarization are added. The...

  • A gate mechanism indicated in the selectivity filter of the potassium channel KscA. Kóňa, J.; Minozzi, M.; Torre, V.; Carloni, P. // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Jun2007, Vol. 117 Issue 5/6, p1121 

    Classical molecular dynamics (MD) and non-equilibrium steered molecular dynamics (SMD) simulations were performed on the molecular structure of the potassium channel KcsA using the GROMOS 87 force fields. Our simulations focused on mechanistic and dynamic properties of the permeation of...

  • Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency. Amadei, A.; Chillemi, G.; Ceruso, M. A.; Ceruso, M.A.; Grottesi, A.; Di Nola, A. // Journal of Chemical Physics;1/1/2000, Vol. 112 Issue 1 

    From a specific definition of the roto-translational (external) and intramolecular (internal) coordinates, a constrained dynamics algorithm is derived for removing the roto-translational motions during molecular dynamics simulations, within the leap-frog integration scheme. In the paper the...

  • Semiclassical maps: A study of classically forbidden transitions, sub-h structure, and dynamical localization. Maitra, N. T.; Maitra, N.T. // Journal of Chemical Physics;1/8/2000, Vol. 112 Issue 2 

    Representing the dynamics of a continuous time molecular system by a symplectic discrete time map can much reduce the computational time. The question then arises of whether semiclassical methods can be effectively applied to this reduced description: as in the classical case, the map should...

  • Role of structural relaxation in peculiar permanent densification of fluorozirconate glass. Tamai, Yoshinori; Kawamoto, Yoji // Journal of Chemical Physics;2/22/2000, Vol. 112 Issue 8 

    Molecular dynamics simulations for a fluorozirconate glass (55ZrF[sub 4]·17BaF[sub 2]·5EuF[sub 3]·23NaF in mol %) have been carried out in order to investigate a mechanism of a peculiar high-pressure behavior in the permanent densification of fluorozirconate glasses, which was found by...

  • Hybrid quantum/semiclassical wave packet method for molecular dynamics: Application to photolysis of Ar...HCl. García-Vela, A.; Gerber, R. B. // Journal of Chemical Physics;1/1/1993, Vol. 98 Issue 1, p427 

    A hybrid quantum/semiclassical method is proposed and applied to study realistically the dynamics of the three-fragment photodissociation process Ar...HCl+hν→Ar+H+Cl. In the method the hydrogen motion is treated by exact quantum mechanics, while the heavy atoms are described by...

  • Dynamics of a physisorbed dimer. Adams, John E. // Journal of Chemical Physics;7/1/1988, Vol. 89 Issue 1, p522 

    We report an application of the semiclassical spectral intensity method to the calculation of the absorption spectrum of a simple molecular dimer, (HCl)2, for both the free and physisorbed species. The calculated spectra show a clear indication of the presence of two distinct kinds of hydrogen...

  • Hydration structure of salt solutions from ab initio molecular dynamics. Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L. // Journal of Chemical Physics;1/7/2013, Vol. 138 Issue 1, p014501 

    The solvation structures of Na+, K+, and Cl- ions in aqueous solution have been investigated using density functional theory (DFT) based Car-Parrinello (CP) molecular dynamics (MD) simulations. CPMD trajectories were collected for systems containing three NaCl or KCl ion pairs solvated by 122...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

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

Try another library?
Sign out of this library

Other Topics