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Citació: Pothoczki, S. [et al.]. Role of steric and electrostatic effects in the short-range order of quasitetrahedral molecular liquids. "Physical review B: condensed matter and materials physics", 01 Gener 2012, vol. 85, núm. 1, p. 014202-1-014202-9.
Títol: Role of steric and electrostatic effects in the short-range order of quasitetrahedral molecular liquids
Autor: Pothoczki, Sz.; Ottochian, A.; Rovira Esteva, Muriel Veure Producció científica UPC; Pardo Soto, Luis Carlos Veure Producció científica UPC; Tamarit Mur, José Luis Veure Producció científica UPC; Cuello, G.J.
Data: 1-gen-2012
Tipus de document: Article
Resum: The study of how both steric and electrostatic interactions affect the structure of liquids formed by quasitetrahedral molecules has been undertaken in this work. We have studied trichlorobromomethane (CBrCl3) and dibromodichloromethane (CBr2Cl2), both displaying a dipole along their C3v and C2v molecular symmetry axes, respectively. The short-range order of the liquid state has been determined using neutron diffraction experiments that were modeled through the reverse Monte Carlo (RMC) technique. To study changes in steric effects due to the distortion of the tetrahedral symmetry, we have compared our results with a previous RMC modeling of carbon tetrachloride (CCl4). The subtle effects of the dipole in the structure of the liquid have been determined using a set of molecular dynamics simulations with and without atomic partial charges, being the force field validated via comparison with the diffraction data. In a first approximation, neither steric nor electrostatic interactions are able to modify the molecular ordering of a fully tetrahedral liquid such as CCl4. A more detailed analysis indicates that, although the interaction between dipoles does not have appreciable effects when aligned along the C3v molecular axes, as for the CBrCl3, it enhances the antiparallel orientation of dipoles when it is oriented along the C2v axes, as in the case of CBr2Cl2.
ISSN: 0163-1829
URI: http://hdl.handle.net/2117/14760
DOI: 10.1103/PhysRevB.85.014202
Versió de l'editor: http://prb.aps.org/pdf/PRB/v85/i1/e014202
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