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Short range order of CCl4: RMC and MD methods

Autor
Silva-Santisteban, A.; Henao, A.; Pothoczki, S.; Bermejo, F.; Tamarit, J. Ll.; Guardia, E.; Cuello, G.; Pardo, L.
Tipus d'activitat
Article en revista
Revista
Journal of physics: conference series
Data de publicació
2014-01-08
Volum
549
Número
1
Pàgina inicial
1
Pàgina final
4
DOI
https://doi.org/10.1088/1742-6596/549/1/012014 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/26574 Obrir en finestra nova
URL
http://iopscience.iop.org/1742-6596/549/1/012014 Obrir en finestra nova
Resum
The main objective of this paper is to present a method to fully determine the six degrees of freedom regarding position and orientation of a neighboring molecule around a central one, i.e. the g(rCM,¿) distribution function. This is accomplished by completely determining the short range structure of liquid carbon tetrachloride, while employing results from two different methods, Molecular Dynamics (MD) [1] and Reverse Monte Carlo (RMC) [2]. Exclusively, the structural ordering of the first fou...
Citació
Silva-Santisteban, A. [et al.]. Short range order of CCl4: RMC and MD methods. "Journal of physics: conference series", 08 Gener 2014, vol. 549, núm. 1, p. 1-4.
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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