BACKGROUND 1-Octanol solubility is important in a variety of applications involving pharmacology and environmental chemistry. Current models are linear in nature and often require foreknowledge of either melting point or aqueous solubility. Here we extend the range of applicability of 1-octanol solubility models by creating a random forest model that can predict 1-octanol solubilities directly ...

Aluminum nanocontact conductance histograms are studied experimentally from room temperature up to near the bulk melting point. The dominant stable configurations for this metal show a very early crossover from shell structures at low wire diameters to ionic subshell structures at larger diameters. At these larger radii, the favorable structures are temperature-independent and consistent with t...

The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. By design TIP4P reproduces the vaporization enthalpy of water at room temperature, whereas TIP4P/Ew and TIP4P/2005 match the temperature of maximum density and TIP...

Extensive data on the viscosity, covering 15 orders of magnitude, and crystal growth rate, covering seven orders of magnitude, of liquid diopside (CaO.MgO.2SiO(2)) were collected in a wide range of undercoolings from 1.10T(g) to 0.99T(m) (T(g) is the glass transition temperature and T(m) the melting point). The raw growth rate data were corrected for the increased interfacial temperature produc...

A variable stiffness fiber made of silicone and low melting point alloys quickly becomes >700 times softer and >400 times more deformable when heated above 62 °C. It shows remarkable self-healing properties and can be clamped, knitted, and bonded, as shown in a foldable multi-purpose drone, a wearable cast for bone injuries, and a soft multi-directional actuator.

In this work we present an implementation for the calculation of the melting point of ice I(h) from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations of boxes containing liquid water and ice in contact. The implementation is based on the analysis of the evolution of the total energy along NpT simulations at different temperatures. We report the calculation ...

We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415 atom Ni icosahedron. Prior to melting, the Ni cluster exhibits static solid-liquid phase coexistence. Initially, a partial icosahedral structure coexists with a partially wetting melt. However, at energies very close to the melting point the icosahedral structure is replaced by a truncated decahed...

Shock-state temperature and sound-speed measurements on crystalline materials, demonstrate superheating-melting behavior distinct from equilibrium melting. Shocked solid can be superheated to the maximum temperature, Tc′ . At slightly higher pressure, Pc, shock melting occurs, and induces a lower shock temperature, Tc. The Hugoniot state, (Pc, Tc), is inferred to lie along the equilibrium melti...

A multianvil apparatus ha been used to determine th pressure-temperature mel ing curve of forsterite from 9.7 to 16.5 GPa. At 10.1 GPa a singular point occurs that marks the change from congruent melting at lower pressures to incongruent melting (forsterite periclase + liquid) at higher pressures. The melting curve also passes through two invariant points. At one (15.6 GPa, 2310øC), the phases ...