title: A 3D-analysis of cluster formation and dynamics of the X(-)-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms.
abstract: 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.
authors: Departament de Química Física and IQTCUB, Universitat de Barcelona, Spain. m.alberti@ub.edu
authors: Margarita
authors: M
authors: Albertí
authors: Fermín
authors: F
authors: Huarte-Larrañaga
authors: Antonio
authors: A
authors: Aguilar
authors: José M
authors: JM
authors: Lucas
authors: Fernando
authors: F
authors: Pirani
mesh_terms: D001128:Argon / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry*; D001965:Bromides / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry; D016000:Cluster Analysis; D019281:Dimerization; D005461:Fluorine / Q000737:chemistry; D006219:Halogens / Q000737:chemistry*; D007454:Iodides / Q000737:chemistry; D007477:Ions / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D001965:Bromides; D002712:Chlorides; D006219:Halogens; D007454:Iodides; D007477:Ions; D012997:Solvents; D005461:Fluorine; D001128:Argon; D001554:Benzene