Pregled bibliografske jedinice broj: 1051794
Conductivity of molten sodium chloride and its supercritical vapor in strong dc electric fields
Conductivity of molten sodium chloride and its supercritical vapor in strong dc electric fields // The Journal of Chemical Physics, 118 (2003), 16; 7477-7485 doi:10.1063/1.1562612 (međunarodna recenzija, članak, znanstveni)
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Naslov
Conductivity of molten sodium chloride and its supercritical vapor in strong dc electric fields
Autori
Petravic, Janka ; Delhommelle, Jérôme
Izvornik
The Journal of Chemical Physics (0021-9606) 118
(2003), 16;
7477-7485
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
molten salts ; molecular dynamics ; electrical conductivity
Sažetak
We investigate the influence of thermostatting methods on the electrical conductivity and structure of molten and supercritical sodium chloride obtained in nonequilibrium molecular dynamics simulations in strong constant (dc) electric fields. The strong dependence of the results on the type of thermostat employed in simulations becomes apparent only at extremely high fields (>0.5 × 10[sup 9] V/m). For this range of fields, quantitative differences of unexpected size can be seen in the melt. In the supercritical fluid, different thermostats predict qualitatively very different behavior and structure. While the kinetic-type thermostats predict increased association of ions in the field, configurational thermostat predicts enhanced dissociation.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
