Thermal conductivity of ionic systems from equilibrium molecular dynamics.
Thermal conductivities of ionic compounds (NaCl, MgO, Mg(2)SiO(4)) are calculated from equilibrium molecular dynamics simulations using the Green-Kubo method. Transferable interaction potentials including many-body polarization effects are employed. Various physical conditions (solid and liquid stat...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
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2011
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| _version_ | 1797097978319601664 |
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| author | Salanne, M Marrocchelli, D Merlet, C Ohtori, N Madden, P |
| author_facet | Salanne, M Marrocchelli, D Merlet, C Ohtori, N Madden, P |
| author_sort | Salanne, M |
| collection | OXFORD |
| description | Thermal conductivities of ionic compounds (NaCl, MgO, Mg(2)SiO(4)) are calculated from equilibrium molecular dynamics simulations using the Green-Kubo method. Transferable interaction potentials including many-body polarization effects are employed. Various physical conditions (solid and liquid states, high temperatures, high pressures) relevant to the study of the heat transport in the Earth's mantle are investigated, for which experimental measures are very challenging. By introducing a frequency-dependent thermal conductivity, we show that important coupled thermoelectric effects occur in the energy conduction mechanism in the case of liquid systems. |
| first_indexed | 2024-03-07T05:03:04Z |
| format | Journal article |
| id | oxford-uuid:d8f9226c-b829-43b3-949f-6925b566dc7f |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T05:03:04Z |
| publishDate | 2011 |
| record_format | dspace |
| spelling | oxford-uuid:d8f9226c-b829-43b3-949f-6925b566dc7f2022-03-27T08:52:38ZThermal conductivity of ionic systems from equilibrium molecular dynamics.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:d8f9226c-b829-43b3-949f-6925b566dc7fEnglishSymplectic Elements at Oxford2011Salanne, MMarrocchelli, DMerlet, COhtori, NMadden, PThermal conductivities of ionic compounds (NaCl, MgO, Mg(2)SiO(4)) are calculated from equilibrium molecular dynamics simulations using the Green-Kubo method. Transferable interaction potentials including many-body polarization effects are employed. Various physical conditions (solid and liquid states, high temperatures, high pressures) relevant to the study of the heat transport in the Earth's mantle are investigated, for which experimental measures are very challenging. By introducing a frequency-dependent thermal conductivity, we show that important coupled thermoelectric effects occur in the energy conduction mechanism in the case of liquid systems. |
| spellingShingle | Salanne, M Marrocchelli, D Merlet, C Ohtori, N Madden, P Thermal conductivity of ionic systems from equilibrium molecular dynamics. |
| title | Thermal conductivity of ionic systems from equilibrium molecular dynamics. |
| title_full | Thermal conductivity of ionic systems from equilibrium molecular dynamics. |
| title_fullStr | Thermal conductivity of ionic systems from equilibrium molecular dynamics. |
| title_full_unstemmed | Thermal conductivity of ionic systems from equilibrium molecular dynamics. |
| title_short | Thermal conductivity of ionic systems from equilibrium molecular dynamics. |
| title_sort | thermal conductivity of ionic systems from equilibrium molecular dynamics |
| work_keys_str_mv | AT salannem thermalconductivityofionicsystemsfromequilibriummoleculardynamics AT marrocchellid thermalconductivityofionicsystemsfromequilibriummoleculardynamics AT merletc thermalconductivityofionicsystemsfromequilibriummoleculardynamics AT ohtorin thermalconductivityofionicsystemsfromequilibriummoleculardynamics AT maddenp thermalconductivityofionicsystemsfromequilibriummoleculardynamics |