Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap repulsion and polarization terms of the interaction potential are derived on a purely non-empirical, first-principles basis. For the dispersion, three cases are considered: a first one in which the dispersion parameters are set to zero and two others in which they are include...

The dynamics of a large number of liquids and polymers exhibit scaling properties characteristic of a simple repulsive inverse power-law potential, most notably the superpositioning of relaxation data as a function of the variable TV^{γ}, where T is temperature, V the specific volume, and γ a material constant. A related scaling law T{m}V{m}{Γ}, with the same exponent Γ = γ, links the melting t...

A novel method for thermodynamic stability studies of polymorphic drug substances has been developed. In order to estimate the transition temperature for an enantiotropic polymorphic pair, a formula for calculating the temperature at which the solubilities of each polymorph become equal has been derived with heat of solution and solubility as the variables. This formula is based on the assumpti...

Collective dynamics in liquid thallium at the melting point in a wide range of wave numbers and frequencies is studied by molecular dynamics simulations and a theoretical analysis of time correlation functions within the approach of generalized collective modes. The heat fluctuations were explicitly treated in the theoretical scheme within the thermoviscoelastic dynamic model. We report dispers...

The use in unmanned space craft of iridium to encapsulate the radioisotope thermoelectric generators, where temperatures of up to 20OO0C have to be withstood over several years of operation, with possible impact velocities of 90 metres per second, has focused greater attention on the remarkable properties of this member of the platinum group of metals. But these same properties of very high mel...

Successful metallurgical design of metal-matrix-composites relies on the knowledge of the intrinsic property profiles of the metal matrix and especially the compounds employed for particles, whiskers or fibres. In this work we compiled the key properties melting point, bulk modulus, shear modulus, Young׳s modulus, density, hardness, Poisson׳s ratio and structure/space group from the widespread ...

Nanometer-sized liquid droplets formed at temperatures below the bulk melting point become supercooled as they grow through Ostwald ripening or coalescence and can be exploited to grow nanowires without any catalyst. We used this simple approach to synthesize a number of highly crystalline metal oxide nanowires in a chemical or physical vapor deposition apparatus. Examples of nanowires made in ...

Bulk metallic glass-forming Pd40Ni10Cu30P20 has been investigated in its equilibrium liquid by quasielastic neutron scattering. The quasielastic signal exhibits a structural relaxation as known from nonmetallic viscous liquids. Even well above the melting point, the structural relaxation is nonexponential and obeys a universal time-temperature superposition. From the mean relaxation times avera...

Molecular dynamics simulations are used to probe the structure and stability of alkanethiolate self-assembled monolayers (SAMs) on gold nanoparticles. We observed that the surface of gold nanoparticles becomes highly corrugated by the adsorption of the SAMs. Furthermore, as the temperature is increased, the SAMs dissolve into the gold nanoparticle, creating a liquid mixture at temperatures much...

Effects of scale coupling between mesoscopic slowly varying envelopes of liquid-solid profile and the underlying microscopic crystalline structure are studied in the phase-field-crystal (PFC) model. Such scale coupling leads to nonadiabatic corrections to the PFC amplitude equations, the effect of which increases strongly with decreasing system temperature below the melting point. This nonadiab...