An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface.
Identifieur interne : 000373 ( Main/Merge ); précédent : 000372; suivant : 000374An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface.
Auteurs : L. Calderín [États-Unis] ; L E González ; D J GonzálezSource :
- Journal of physics. Condensed matter : an Institute of Physics journal [ 1361-648X ] ; 2013.
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Cadmium, Ionic Liquids, Water.
- Models, Chemical, Molecular Dynamics Simulation, Phase Transition, Software, Thermodynamics.
Abstract
Several static and dynamic properties of bulk liquid Cd at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals collective density excitations with an associated dispersion relation which points to a small positive dispersion. Results are also reported for several transport coefficients. Additional simulations have also been performed at a slightly higher temperature in order to study the structure of the free liquid surface. The ionic density profile shows an oscillatory behavior with two different wavelengths, as the spacing between the outer and first inner layer is different from that between the other inner layers. The calculated reflectivity shows a marked maximum whose origin is related to the surface layering, along with a shoulder located at a much smaller wavevector transfer.
DOI: 10.1088/0953-8984/25/6/065102
PubMed: 23334159
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pubmed:23334159Le document en format XML
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Calderín</name><affiliation wicri:level="4"><nlm:affiliation>Materials Research Institute and Research Computing and Cyberinfrastructure, The Pennsylvania State University, PA 16802, USA. calderin@psu.edu</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Materials Research Institute and Research Computing and Cyberinfrastructure, The Pennsylvania State University, PA 16802</wicri:regionArea><placeName><region type="state">Pennsylvanie</region><settlement type="city">University Park (Pennsylvanie)</settlement></placeName><orgName type="university">Université d'État de Pennsylvanie</orgName></affiliation></author><author><name sortKey="Gonzalez, L E" sort="Gonzalez, L E" uniqKey="Gonzalez L" first="L E" last="González">L E González</name></author><author><name sortKey="Gonzalez, D J" sort="Gonzalez, D J" uniqKey="Gonzalez D" first="D J" last="González">D J González</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2013">2013</date><idno type="doi">10.1088/0953-8984/25/6/065102</idno><idno type="RBID">pubmed:23334159</idno><idno type="pmid">23334159</idno><idno type="wicri:Area/PubMed/Corpus">000029</idno><idno type="wicri:Area/PubMed/Curation">000029</idno><idno type="wicri:Area/PubMed/Checkpoint">000029</idno><idno type="wicri:Area/Ncbi/Merge">000383</idno><idno type="wicri:Area/Ncbi/Curation">000383</idno><idno type="wicri:Area/Ncbi/Checkpoint">000383</idno><idno type="wicri:Area/Main/Merge">000373</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface.</title><author><name sortKey="Calderin, L" sort="Calderin, L" uniqKey="Calderin L" first="L" last="Calderín">L. Calderín</name><affiliation wicri:level="4"><nlm:affiliation>Materials Research Institute and Research Computing and Cyberinfrastructure, The Pennsylvania State University, PA 16802, USA. calderin@psu.edu</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Materials Research Institute and Research Computing and Cyberinfrastructure, The Pennsylvania State University, PA 16802</wicri:regionArea><placeName><region type="state">Pennsylvanie</region><settlement type="city">University Park (Pennsylvanie)</settlement></placeName><orgName type="university">Université d'État de Pennsylvanie</orgName></affiliation></author><author><name sortKey="Gonzalez, L E" sort="Gonzalez, L E" uniqKey="Gonzalez L" first="L E" last="González">L E González</name></author><author><name sortKey="Gonzalez, D J" sort="Gonzalez, D J" uniqKey="Gonzalez D" first="D J" last="González">D J González</name></author></analytic><series><title level="j">Journal of physics. Condensed matter : an Institute of Physics journal</title><idno type="eISSN">1361-648X</idno><imprint><date when="2013" type="published">2013</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Cadmium (chemistry)</term><term>Ionic Liquids (chemistry)</term><term>Models, Chemical</term><term>Molecular Dynamics Simulation</term><term>Phase Transition</term><term>Software</term><term>Thermodynamics</term><term>Water (chemistry)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Cadmium</term><term>Ionic Liquids</term><term>Water</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Models, Chemical</term><term>Molecular Dynamics Simulation</term><term>Phase Transition</term><term>Software</term><term>Thermodynamics</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Several static and dynamic properties of bulk liquid Cd at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals collective density excitations with an associated dispersion relation which points to a small positive dispersion. Results are also reported for several transport coefficients. Additional simulations have also been performed at a slightly higher temperature in order to study the structure of the free liquid surface. The ionic density profile shows an oscillatory behavior with two different wavelengths, as the spacing between the outer and first inner layer is different from that between the other inner layers. The calculated reflectivity shows a marked maximum whose origin is related to the surface layering, along with a shoulder located at a much smaller wavevector transfer.</div></front></TEI></record>Pour manipuler ce document sous Unix (Dilib)
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