A 3D-analysis of cluster formation and dynamics of the X--benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms
Identifieur interne : 007283 ( Main/Merge ); précédent : 007282; suivant : 007284A 3D-analysis of cluster formation and dynamics of the X--benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms
Auteurs : Margarita Alberti [Espagne] ; Fermin Huarte-Larranaga [Espagne] ; Antonio Aguilar [Espagne] ; Jose M. Lucas [Espagne] ; Fernando Pirani [Italie]Source :
- PCCP. Physical chemistry chemical physics : (Print) [ 1463-9076 ] ; 2011.
Descripteurs français
- Pascal (Inist)
English descriptors
- KwdEn :
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.
Links toward previous steps (curation, corpus...)
- to stream PascalFrancis, to step Corpus: 001B99
- to stream PascalFrancis, to step Curation: 004345
- to stream PascalFrancis, to step Checkpoint: 001E32
Links to Exploration step
Pascal:11-0291016Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">A 3D-analysis of cluster formation and dynamics of the X<sup>-</sup>-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms</title><author><name sortKey="Alberti, Margarita" sort="Alberti, Margarita" uniqKey="Alberti M" first="Margarita" last="Alberti">Margarita Alberti</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Huarte Larranaga, Fermin" sort="Huarte Larranaga, Fermin" uniqKey="Huarte Larranaga F" first="Fermin" last="Huarte-Larranaga">Fermin Huarte-Larranaga</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Aguilar, Antonio" sort="Aguilar, Antonio" uniqKey="Aguilar A" first="Antonio" last="Aguilar">Antonio Aguilar</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Lucas, Jose M" sort="Lucas, Jose M" uniqKey="Lucas J" first="Jose M." last="Lucas">Jose M. Lucas</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Pirani, Fernando" sort="Pirani, Fernando" uniqKey="Pirani F" first="Fernando" last="Pirani">Fernando Pirani</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Dipartimento di Chimica, Università di Perugia</s1><s3>ITA</s3><sZ>5 aut.</sZ></inist:fA14><country>Italie</country><wicri:noRegion>Dipartimento di Chimica, Università di Perugia</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">11-0291016</idno><date when="2011">2011</date><idno type="stanalyst">PASCAL 11-0291016 INIST</idno><idno type="RBID">Pascal:11-0291016</idno><idno type="wicri:Area/PascalFrancis/Corpus">001B99</idno><idno type="wicri:Area/PascalFrancis/Curation">004345</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">001E32</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">001E32</idno><idno type="wicri:doubleKey">1463-9076:2011:Alberti M:a:d:analysis</idno><idno type="wicri:Area/Main/Merge">007283</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">A 3D-analysis of cluster formation and dynamics of the X<sup>-</sup>-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms</title><author><name sortKey="Alberti, Margarita" sort="Alberti, Margarita" uniqKey="Alberti M" first="Margarita" last="Alberti">Margarita Alberti</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Huarte Larranaga, Fermin" sort="Huarte Larranaga, Fermin" uniqKey="Huarte Larranaga F" first="Fermin" last="Huarte-Larranaga">Fermin Huarte-Larranaga</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Aguilar, Antonio" sort="Aguilar, Antonio" uniqKey="Aguilar A" first="Antonio" last="Aguilar">Antonio Aguilar</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Lucas, Jose M" sort="Lucas, Jose M" uniqKey="Lucas J" first="Jose M." last="Lucas">Jose M. Lucas</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Departament de Química Física and IQTCUB, Universitat de Barcelona</s1><s3>ESP</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Barcelone</settlement><region nuts="2" type="region">Catalogne</region></placeName><orgName type="university">Université de Barcelone</orgName></affiliation></author><author><name sortKey="Pirani, Fernando" sort="Pirani, Fernando" uniqKey="Pirani F" first="Fernando" last="Pirani">Fernando Pirani</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Dipartimento di Chimica, Università di Perugia</s1><s3>ITA</s3><sZ>5 aut.</sZ></inist:fA14><country>Italie</country><wicri:noRegion>Dipartimento di Chimica, Università di Perugia</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">PCCP. Physical chemistry chemical physics : (Print)</title><title level="j" type="abbreviated">PCCP, Phys. chem. chem. phys. : (Print)</title><idno type="ISSN">1463-9076</idno><imprint><date when="2011">2011</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">PCCP. Physical chemistry chemical physics : (Print)</title><title level="j" type="abbreviated">PCCP, Phys. chem. chem. phys. : (Print)</title><idno type="ISSN">1463-9076</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Benzene</term><term>Decomposition</term><term>Dimer</term><term>Dynamics</term><term>Halides</term><term>Ions</term><term>Molecular dynamics method</term><term>Potential energy surfaces</term><term>Probability density</term><term>Radial distribution function</term><term>Solvation</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Dynamique</term><term>Benzène</term><term>Dimère</term><term>Ion</term><term>Solvatation</term><term>Halogénure</term><term>Méthode dynamique moléculaire</term><term>Surface énergie potentielle</term><term>Décomposition</term><term>Fonction distribution radiale</term><term>Densité probabilité</term><term>3115Q</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The specific influence of X<sup>-</sup>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.</div></front></TEI><affiliations><list><country><li>Espagne</li><li>Italie</li></country><region><li>Catalogne</li></region><settlement><li>Barcelone</li></settlement><orgName><li>Université de Barcelone</li></orgName></list><tree><country name="Espagne"><region name="Catalogne"><name sortKey="Alberti, Margarita" sort="Alberti, Margarita" uniqKey="Alberti M" first="Margarita" last="Alberti">Margarita Alberti</name></region><name sortKey="Aguilar, Antonio" sort="Aguilar, Antonio" uniqKey="Aguilar A" first="Antonio" last="Aguilar">Antonio Aguilar</name><name sortKey="Huarte Larranaga, Fermin" sort="Huarte Larranaga, Fermin" uniqKey="Huarte Larranaga F" first="Fermin" last="Huarte-Larranaga">Fermin Huarte-Larranaga</name><name sortKey="Lucas, Jose M" sort="Lucas, Jose M" uniqKey="Lucas J" first="Jose M." last="Lucas">Jose M. Lucas</name></country><country name="Italie"><noRegion><name sortKey="Pirani, Fernando" sort="Pirani, Fernando" uniqKey="Pirani F" first="Fernando" last="Pirani">Fernando Pirani</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Asie/explor/AustralieFrV1/Data/Main/Merge
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 007283 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Merge/biblio.hfd -nk 007283 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Asie
|area= AustralieFrV1
|flux= Main
|étape= Merge
|type= RBID
|clé= Pascal:11-0291016
|texte= A 3D-analysis of cluster formation and dynamics of the X--benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms
}}
| This area was generated with Dilib version V0.6.33. |  |