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Molecular dynamics simulations of supercritical water confined within a carbon-slit pore

Autor
Marti, J.; Guardia, E.; Gordillo, M. C.; Sala, J.
Tipus d'activitat
Article en revista
Revista
Physical review E: statistical, nonlinear, and soft matter physics
Data de publicació
2009-03
Volum
79
Número
3
Pàgina inicial
031606-1
Pàgina final
031606-10
DOI
https://doi.org/10.1103/PhysRevE.79.031606 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/9785 Obrir en finestra nova
URL
http://pre.aps.org/pdf/PRE/v79/i3/e031606 Obrir en finestra nova
Resum
We report the results of a series of molecular dynamics simulations of water inside a carbon-slit pore at supercritical conditions. A range of densities corresponding from liquid 0.66 g cm−3 to gas environments 0.08 g cm−3 at the supercritical temperature of 673 K were considered. Our findings are compared with previous studies of liquid water confined in graphene nanochannels at ambient and high temperatures, and indicate that the microscopic structure of water evolves from hydrogen bon...
Citació
Martí, J. [et al.]. Molecular dynamics simulations of supercritical water confined within a carbon-slit pore. "Physical review E, statistical physics, plasmas, fluids, and related interdisciplinary topics", Març 2009, vol. 79, núm. 3, p. 031606-1-031606-10.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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