Classical Barbiturates are formed by substituting one or both hydrogen atoms at the 5-position with alkyl, aryl, and/or alicyclic groups. In this study, a previously developed UPPER (Unified Physicochemical Property Estimation Relationships) approach is applied to predict the melting points and aqueous solubilities of a series of barbiturates. The descriptors from a previously developed UPPER m...

Using electronic structure calculations, we conduct an extensive investigation into the Hf-Ta-C system, which includes the compounds that have the highest melting points known to date. We identify three major chemical factors that contribute to the high melting temperatures. Based on these factors, we propose a class of materials that may possess even higher melting temperatures and explore it ...

Based on molecular dynamics simulations, the melting points Tm of a series of 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids [CnMIM][PF6] with n = 2, 4, 10, 12, and 14 were studied using the free energy-based pseudosupercritical path (PSCP) method. The experimental trend that the Tm decreases with increasing alkyl chain length for ILs with short alkyl chains and increases for the...

Molecular dynamics simulations were used to study the change in the mechanism of iron cluster melting with increasing cluster size. Melting of smaller clusters (e.g., Fe55 and Fe100) occurs over a large temperature interval where the phase of the cluster repeatedly oscillates between liquid and solid. In contrast, larger clusters (e.g., Fe300) have sharper melting points with surface melting pr...

Measurements of ion concentrations, freezing points and melting points of intestinal fluid were made for several Antarctic fishes and two North Atlantic species. These measurements indicated that plasma and intestinal fluid are nearly isosmotic. Freezing points of intestinal fluid were approximately 0.9 degrees C below the melting points, suggesting the presence of glyco-protein antifreeze with...