Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole


In this work the solid-fluid equilibrium for carbon dioxide (CO2) has been evaluated using Monte Carlo simulations. In particular the melting curve of the solid phase denoted as I, or dry ice, was computed for pressures up to 1000 MPa. Four different models, widely used in computer simulations of CO2 were considered in the calculations. All of them are rigid non-polarizable models consisting of three Lennard-Jones interaction sites located on the positions of the atoms of the molecule, plus three partial charges. It will be shown that although these models predict similar vapor-liquid equilibria their predictions for the fluid-solid equilibria are quite different. Thus the prediction of the entire phase diagram is a severe test for any potential model. It has been found that the Transferable Potentials for Phase Equilibria (TraPPE) model yields the best description of the triple point properties and melting curve of carbon dioxide. It is shown that the ability of a certain model to predict the melting curve of carbon dioxide is related to the value of the quadrupole moment of the model. Models with low quadrupole moment tend to yield melting temperatures too low, whereas the model with the highest quadrupole moment yields the best predictions. That reinforces the idea that not only is the quadrupole needed to provide a reasonable description of the properties in the fluid phase, but also it is absolutely necessary to describe the properties of the solid phase. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4792443]




Chemistry; Physics


Perez-Sanchez, G; Gonzalez-Salgado, D; Pineiro, MM; Vega, C

nossos autores


The authors acknowledge CESGA (www.cesga.es), for providing access to computing facilities, Conselleria de Educacion e Ordenacion Universitaria and Proj. CN2012/227 (Xunta de Galicia), Ministerio de Ciencia e Innovacion (Proj. Refs. FIS2009-07923, FIS2010-16159, FIS2011-29614 and FIS2012-33621), and Univ. de Vigo (Proj. 11VIA16), all in Spain, for financial support.

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