Molecular dynamics simulations have been used to investigate the thermodynamic melting point of the crystalline nitromethane, the melting mechanism of superheated crystalline nitromethane, and the physical properties of crystalline and glassy nitromethane. The maximum superheating and glass transition temperatures of nitromethane are calculated to be 316 and 160 K, respectively, for heating and...

The melting of a polydisperse hard disk system is investigated by Monte Carlo simulations in the semigrand canonical ensemble. This is done in the context of possible continuous melting by a dislocation unbinding mechanism, as an extension of the 2D hard disk melting problem. We find that while there is pronounced fractionation in polydispersity, the apparent density-polydispersity gap does not...

The mechanism of the flux-line-lattice melting in anisotropic high-Tc superconductors in B ‖ ĉ is clarified by Monte Carlo simulations of the 3D frustrated XY model. The percentage of entangled flux lines abruptly changes at the melting temperature Tm, while no sharp change can be found in the number of loop excitations around Tm. Therefore, the origin of this melting transition is the entangle...

A fully physically-based thermodynamic and kinetic model of the β ↔ δ phase transformation in energetic crystal HMX crystal embedded in polymeric binder is developed. It is based on a new nucleation mechanism via melt mediated nano-cluster transformation and the recently formulated growth mechanism via internal stress-induced virtual melting. During the nucleation, nano-sized clusters of β phas...

While the melting of crystals is in general not understood in detail on a microscopic scale, there is a microscopic theory for a class of two-dimensional crystals, which is based on the formation and unbinding of topological defects. Herein, we review experimental work on a colloidal two-dimensional model system with tunable interactions that has given the first conclusive evidence for the vali...

This work reports the thermodynamic characterizations of organometallic species as a vehicle for the rapid separation of volatile nuclear fission products via gas chromatography due to differences in adsorption enthalpy. Because adsorption and sublimation thermodynamics are linearly correlated, there is considerable motivation to determine sublimation enthalpies. A method of isothermal thermogr...

Using the path-integral Monte Carlo method, we calculate the energy to form single and pair vacancies and interstitials in a two-dimensional Wigner crystal of electrons. We confirm that the lowest energy point defects of a 2D electron Wigner crystal are interstitials, with a creation energy roughly 2/3 that of a vacancy. The formation energy of the defects goes to zero at melting, suggesting th...