Coarse-graining dipolar interactions in simple fluids and polymer solutions: Monte Carlo studies of the phase behavior

Physical Chemistry Chemical Physics

Volumn 11, Issue 12, 2009, Pages 1923-1933

  Mognetti, B M ^a   Virnau, P ^a   Yelash, L ^a   Paul, W ^a   Binder, K ^a   Muller M ^b   MacDowell, L G ^c  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF GÖTTINGEN   (Germany)

^c UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 62349101754     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b818020m     Document Type: Article

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84. c) We stress that the model introduced in eqn (5) predicts the same critical compressibility for all the substances. However, in our investigation of quadrupolar substances,15 the critical compressibility was also almost constant within the statistical error bar Using this way to fix the model, ref. 51 finds an improvement in the description of the phase diagram, if compared to previous investigations of the same model ref. 52), in which the simulation parameters were fixed using second virial coefficients or low pressure viscosity coefficients. In view of this problem (how to fix parameters of a CG model), the general solution presented in ref. 15 (and in the present investigation) is notable because it allows us to tune a CG model for polar substances without any extra efforts
85. In particular it is not the Kuhn length. Indeed, orientational correlations are present because of the LJ interactions between the chain beads