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Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study

Autor
Henao, A.; Pothoczki, S.; Canales, M.; Guardia, E.; Pardo, L.
Tipus d'activitat
Article en revista
Revista
Journal of molecular liquids
Data de publicació
2014-02-28
Volum
190
Pàgina inicial
121
Pàgina final
125
DOI
https://doi.org/10.1016/j.molliq.2013.10.030 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/86473 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0167732213003620 Obrir en finestra nova
Resum
We present a detailed study on the liquid structure of hexachloroethane (C2Cl6) within the first shell using the proper Euler-angles convention. Molecular dynamics is used and the van der Waals picture of a liquid is taken as the main phenomenology. Particular attention is paid to the first neighbor structure studying the distance of the center of mass (CM) and relative orientation arrangements. The distance dependence of the orientation and location of closer neighbors is studied up to the four...
Citació
Henao, A., Pothoczki, S., Canales, M., Guardia, E., Pardo, L. Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study. "Journal of molecular liquids", 28 Febrer 2014, vol. 190, p. 121-125.
Paraules clau
Molecular dynamics, Molecular liquids
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
GCM - Grup de Caracterització de Materials
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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