Interfacial free energies determined from binary embedded alloy nanocluster geometry

Perturbation theory for solid-liquid interfacial free energies.

A perturbation theory is developed to calculate solid-liquid interfacial free energies, including anisotropy. The method is applied to systems with inverse-power and Lennard-Jones pair potentials as well as to metal systems with embedded-atom model potentials. The results are in reasonable agreement with the corresponding ones obtained from molecular dynamics simulations.

Crystal-melt interfacial free energies of hard-dumbbell systems.

The crystal-melt interfacial free energies of different crystal orientations and crystal forms for the hard-dumbbell systems have been calculated directly using a multistep thermodynamic perturbation method via nonequilibrium work measurements with a cleaving procedure. We found that for the plastic crystal phase, the interfacial free energies decrease as the reduced bond length L* increases an...

Free energies of molecular clusters determined by guided mechanical disassembly.

The excess free energy of a molecular cluster is a key quantity in models of the nucleation of droplets from a metastable vapor phase; it is often viewed as the free energy arising from the presence of an interface between the two phases. We show how this quantity can be extracted from simulations of the mechanical disassembly of a cluster using guide particles in molecular dynamics. We disasse...

Interfacial energies on Penrose lattices

A theoretical study on methamphetamine: geometry, energies, NMR and NBO

The methamphetamine has been studied theoretically at the MP2 [1]/6-31G[2] level in gas phase.Methamphetamine has been investigated Via NMR, Frequencies Calculation and NBO analysis. Thestructure of methamphetamine was designed primarily using of Chem. Bio Draw and it geometry hasbeen optimized at the MP2/6-31G computational level. The present work consists the study of themethamphetamine repor...