A 3D-analysis of cluster formation and dynamics of the X(-)-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms
| Autor: | Fermín Huarte-Larrañaga, Fernando Pirani, Antonio Aguilar, Jose M. Lucas, Margarita Albertí |
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| Rok vydání: | 2011 |
| Předmět: |
Bromides
Dimer General Physics and Astronomy Ionic bonding Molecular Dynamics Simulation Radial distribution function Ion Molecular dynamics chemistry.chemical_compound Halogens Chlorides Computational chemistry Atom Cluster (physics) Cluster Analysis Physical and Theoretical Chemistry Argon solvation shells Ions Chemistry Solvation Benzene Fluorine Iodides molecular dynamics Crystallography Solvents Thermodynamics Dimerization |
| Zdroj: | Physical chemistry chemical physics : PCCP. 13(18) |
| ISSN: | 1463-9084 |
| Popis: | The specific influence of X(-) ions (X = F,Cl, Br, I) in the solvation process of halide-benzene (X(-)-Bz) ionic heterodimers by Ar atoms is investigated by means of molecular dynamic (MD) simulations. The gradual evolution from cluster rearrangement to solvation dynamics is discussed by considering ensembles of n (n = 1-15 and n = 30) Ar atoms around the X(-)-Bz stable ionic dimers. The potential energy surfaces employed are based on an atom/ion-atom and atom/ion-bond decomposition, which has been developed previously by some of the authors. The outcome of the dynamics is analyzed by employing radial distribution functions (RDF) and tridimensional (3D) probability densities. |
| Databáze: | OpenAIRE |
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