Methanol thermal expansion coefficients

Voth et al. in the same work also reported CG MD of methanol by FC potentials. They coarse grained the system as one site and two sites model. The structural properties matched well with the atomistic reference calculations. Other than structural properties thermodynamical properties such as average configurational energy, isochoric heat capaeity was less than the experimental values for both the models. However the thermal expansion coefficient and isothermal coefficients were in good agreement with experimental values. 

The values of thermal expansion coefficients of different inclusion complexes of the host MOF, with systematic alteration of guest size (methanol, ethanol, -propanol, and isopropanol), demonstrate that the PTE (positive thermal expansion) coefficients for the different guests correlate to the size/Van der Waals volume of the guest involved. 

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