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410 C.M. COLINA et al. FIGURE 5 Isobaric heat capacity (CP) as a function of density. Legend as in Fig. 2. smaller than those found for the isothermal compressibility (k) and the volume expansivity (bP). It is interesting to notice that k and bP involve fluctuations in volume whereas CP only involves fluctuation in energy and enthalpy. Results for Derived Properties Joule – Thomson coefficients are plotted in Fig. 6 as a function of density. In this case, excellent agreement is found in the entire region of study except at very low densities. Lagache et al. [21] recently reported similar results for the low-density region in simulations of methane, ethane and butane with a united atom potential. The inset in Fig. 6 shows the points obtained in the region where this coefficient changes in sign. The locus of states where the Joule – Thomson coefficient is equal to zero is called the JTIC. The determination of this curve is considered one of the most demanding tests that can be performed on any EOS. In a previous work [19], we obtained the JTIC for CO2, using the same 2CLJQ potential as in the present work. Very good agreement was obtained with both experimental data and molecular simu- lations, and the work helped to resolve an apparent anomaly in the JTIC that had been reported in the literature. Finally, in Fig. 7 the speed of sound is plotted against density. The representation of speed of sound FIGURE 6 Joule–Thomson coefficient vs. density diagram for carbon dioxide. Legend as in Fig. 2.PDF Image | Thermal Properties of Supercritical Carbon Dioxide
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