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Computer simulation of liquid methanol ii:system size effects

Autor
Casulleras, J.; Guardia, E.
Tipus d'activitat
Article en revista
Revista
Molecular simulation
Data de publicació
1991-01
Volum
8
Número
3-5
Pàgina inicial
273
Pàgina final
283
DOI
https://doi.org/10.1080/08927029208022482 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/24846 Obrir en finestra nova
Resum
A series of molecular dynamics simulations of liquid methanol has been carried out on a supernode transputer array. Four system sizes from 125 to 512 molecules have been considered, in order to study the effect of system size on the calculated structural, orientational and dynamic properties. The dielectric constant and the dielectric relaxation time are compared with experimental data.
Citació
Casulleras, J.; Guardia, E. Computer simulation of liquid methanol ii:system size effects. "Molecular simulation", Gener 1991, vol. 8, núm. 3-5, p. 273-283.
Paraules clau
Molecular dynamics, dielectric constant, dielectric relaxation time, methanol, system size effects
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants