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

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10.1016/j.molliq.2013.10.030
 
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Henao Aristizábal, AndrésMés informació
Pothoczki, Szilvia
Canales Gabriel, ManelMés informacióMés informacióMés informació
Guàrdia Manuel, ElviraMés informacióMés informacióMés informació
Pardo Soto, Luis CarlosMés informacióMés informacióMés informació
Document typeArticle
Defense date2014-02-28
Rights accessOpen Access
Attribution-NonCommercial-NoDerivs 3.0 Spain
Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain
Abstract
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 fourth neighbor (the maximum of first peak of the CM radial distribution function). An unusual arrangement in the first neighbor is seen.
CitationHenao, 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. 
URIhttp://hdl.handle.net/2117/86473
DOI10.1016/j.molliq.2013.10.030
ISSN0167-7322
Publisher versionhttp://www.sciencedirect.com/science/article/pii/S0167732213003620
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  • Departament de Física - Articles de revista [1.874]
  • SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity - Articles de revista [383]
  • GCM - Grup de Caracterització de Materials - Articles de revista [332]
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