Structure and Dynamics of Cl(H2O)20 Clusters. The Effect of the Polarizability and the Charge of the Ion

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Abstract:

The effect of the polarizability and the sign of the ionic charge were studied in C1H2O20 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 C17H2020 cluster, but the inversion of the sign of the ionic charge produced a large effect. The energetic considerations helped us to understand why C1 is located on the surface of the duster. By being on the surface the anio 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 C1 ion which is similar in size and polarizability to a Cs ion. The dynamical structures and the quenched structures of ClH2020 clusters are compared with the idealized structure of CsH2O20 cluster proposed recently A. Selinger and A. W. Castleman, Jr., J. Phys Chem. 95, 8442 1991. Aqueous clusters, solvation, polarizability.

Author(s):
Perera, L. ; Berkowitz, M.
Author Organization(s):
NORTH CAROLINA UNIV AT CHAPEL HILL DEPT OF CHEMISTRY
Descriptive Note:
Technical rept. 1 Jul 1991-30 Jun 1992,
Pagination:
0029

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release
Distribution Statement:
Approved For Public Release; Distribution Is Unlimited.

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
TR-8
Contract/Grant Number(s):
N00014-89-J-1169
Monitor Series:
ONR
 Subject Terms
Joint Capability Areas:
JCA_1_Force Support; JCA_1.2.5_Lessons Learned; JCA_5_Command and Control; JCA_6_Net Centric; JCA_1.2_Force Preparation; JCA_8_Building Partnerships
Modernization Areas:
Quantum Science and Computing
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
*SIMULATION, *IONS, *ANIONS, *CHLORIDES, *STRUCTURES, *DYNAMICS, *COMPUTERS, ENERGY, INVERSION, HYDROGEN, REDUCTION, SURFACES, ELECTRIC MOMENTS, MOLECULES, SOLVATION, CLUSTERING, NETWORKS, WATER
Field(s)/Group(s):
Inorganic Chemistry, Physical Chemistry, Electricity and Magnetism, Optics
Keyword(s):
*POLARIZABILITY, IONIC CHARGE, AQUEOUS CLUSTERS
Report Date:
1992 May 01