Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study
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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.
CitacióHenao, 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.
Versió de l'editorhttp://www.sciencedirect.com/science/article/pii/S0167732213003620