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note
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Motivations for the use of one-phase criteria come from the difficulty to perform free energy calculations. In fact, due to the softened core, there are many possible solid phases and in general it is not easy to safely tell which is the most stable structure [10], except in the limit case of a very narrow shoulder, which can be treated perturbatively [11].
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18
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29444442127
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note
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Phase diagrams with a second critical point were derived within studies based on extensions of the van der Waals theory [13].
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29444438176
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note
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8 M C steps (depending on the density) through the relationship S(k)=〈ρ(k)ρ(-k)〉. Test runs with 5000 particles were performed to check for finite size effects.
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26
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29444458855
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note
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The coexistence curves are calculated by equating, at constant T and P, the chemical potentials of the coexisting phases. Generally, TSC integral equations are derived assuming that local consistency is equivalent to global consistency [18]. Since in the low T-high (ρ) region this approximation is not very satisfactory and global consistency is unpracticable, the pressure is calculated along mixed isochore-isothermal paths which minimize the isochore portions where the more accurate "compressibility route" pressure cannot be evaluated.
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