Local structure in the two-dimensional Gaussian core model at p* = 3/2 has been anayzed through the topology of nearest-neighbor polygons. Disorder is revealed by the presence of nonhexagonal polygons (disclinations). Near the melting point most disclination polygons have either five or seven sides and these are present in nearly equal concentrations. The concentrations increase by an order of ...

Phase transformation of quasicrystals is of interest in various fields of science and technology. Interestingly, we directly observed unexpected solid-state epitaxial nucleation and growth of Zn6Mg3Y icosahedral quasicrystals in a Mg alloy at about 573 K which is about 300 K below the melting point of Zn6Mg3Y, in contrast to formation of quasicrystals through solidification that was usually fou...

In this work, the melting point and the phase diagram of methanol is determined via computer simulations using the OPLS model. The three different solid structures that are found experimentally were considered. By computing the free energies of both the fluid phase and the three different solid structures (alpha, beta, gamma), the initial solid-solid and fluid-solid coexistence points were dete...

was confirmed by ultraviolet spectra, both as the free acid and as the calcium chelate (Martin and Foster, Arch. Mikrobiol. 31:171, 1958; Rode and Foster, Arch. Mikrobiol. 36:67, 1960), by the melting point, and by infrared spectra. Agreement between an authentic sample (Aldrich Chemical Co., Inc., Milwaukee, Wis.) and the mold product from each of the hydrocarbons was observed in every case. T...

a robust and reliable quantitative structure-property relationship (qspr) study was established to forecast the melting points (mps)  of a diverse and long set including 250 drug-like compounds. based on the calculated descriptors by dragon software package, to detect homogeneities and to split the whole dataset into training and test sets, a principal component analysis (pca) approach was used...