Crystal and liquid equations of state

The isobaric thermal expansion coefficients, P = 1 / V(dV/dT)p, for organic crystals are of the order of 2 (a more detailed discussion is in Section 11.4.1), of course much smaller than the corresponding values for liquids. Sample results of a detailed calculation of the state equation of an organic molecule by MD, carried out in conjunction with a temperature-dependent experimental determination of the crystal densities by X-ray diffraction [20], are shown in Fig. 9.6 for succinic anhydride. 

Notice that the MD simulation comfortably and reliably yields the density of the supercooled melt, a quantity not so easily accessible from the experimental side. 

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