Scaling laws for the 2d 8-state Potts model with Fixed Boundary Conditions

We study the effects of frozen boundaries in a Monte Carlo simulation near a first order phase transition. Recent theoretical analysis of the dynamics of first order phase transitions has enabled to state the scaling laws governing the critical regime of the transition. We check these new scaling laws performing a Monte Carlo simulation of the 2d, 8-state spin Potts model. In particular, our results support a pseudo-critical beta finite-size scaling of the form beta(infinity) + a/L + b/L^2, instead of beta(infinity) + c/L^d + d/L^{2d}. Moreover, our value for the latent heat is 0.294(11), which does not coincide with the latent heat analytically derived for the same model if periodic boundary conditions are assumed, which is 0.486358...Comment: 10 pages, 3 postscript figure

Enthalpy of Sublimation in the Study of the Solid State of Organic Compounds. Application to Erythritol and Threitol

The enthalpies of sublimation of erythritol and l-threitol have been determined at 298.15 K by calorimetry. The values obtained for the two diastereomers differ from one another by 17 kJ mol-1. An interpretation of these results is based on the decomposition of this thermodynamic property in a term coming from the intermolecular interactions of the molecules in the crystal (ΔintH°) and another one related with the conformational change of the molecules on going from the crystal lattice to the most stable forms in the gas phase (ΔconfH°). This last term was calculated from the values of the enthalpy of the molecules in the gas state and of the enthalpy of the isolated molecules with the crystal conformation. Both quantities were obtained by density functional theory (DFT) calculations at the B3LYP/6-311G++(d,p) level of theory. The results obtained in this study show that the most important contribution to the differences observed in the enthalpy of sublimation are the differences in the enthalpy of conformational change (13 kJ mol-1) rather than different intermolecular forces exhibited in the solid phase. This is explained by the lower enthalpy of threitol in the gas phase relative to erythritol, which is attributed to the higher strength of the intramolecular hydrogen bonds in the former. The comparison of the calculated infrared spectra obtained for the two compounds in the gas phase supports this interpretation