While predictive correlations of the melting points organic solids are well-established and reliable, ionic less understood. We provide a comprehensive survey related literature for which shows that primary factors to consider ambient temperature values formation enthalpies distances among ions as enshrined in their crystal structures. These conclusions from standard thermodynamic analyses supp...

The Wang-Landau Monte Carlo approach is applied to the coil-globule and melting transitions of off-lattice flexible homopolymers. The solid-liquid melting point and coil-globule transition temperatures are identified by their respective peaks in the heat capacity as a function of temperature. The melting and theta points are well separated, indicating that the coil-globule transition occurs sep...

A series of polypeptoid homopolymers bearing short (C1–C5) side chains of degrees of polymerization of 10–100 are studied with respect to thermal stability, glass transition and melting points. Thermogravimetric analysis of polypeptoids suggests stability to >200 °C. The study of the glass transition temperatures by differential scanning calorimetry revealed two dependencies. On the one hand an...

Accurate prediction of melting points of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low melting points and broadening their utilization in a wider temperature range. In this work, we present an ab initio approach to calculate melting points of ILs with known crystal structures and illustrate its application for a series of ...

Accurate computational prediction of melting points and aqueous solubilities of organic compounds would be very useful but is notoriously difficult. Predicting the lattice energies of compounds is key to understanding and predicting their melting behavior and ultimately their solubility behavior. We report robust, predictive, quantitative structure-property relationship (QSPR) models for enthal...