Role of dipole elongation in orientationally ordered liquids.

A recent study shows that the dipole elongation in the extended dipole model plays a significant role in the phase transitions of liquid crystal phases. In this paper, molecular dynamics (MD) simulations were performed for the dipole model with different distances between the two charges keeping the total dipole moment the same. The potential energy consists of the Lennard-Jones potential and the site-site electrostatic contribution of partial charges.

Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations.

The Car-Parrinello molecular dynamics simulations were employed to investigate thermal decomposition of the solid nitromethane. It is found that it undergoes chemical decomposition at about 2200 K under ambient pressure. The initiation of reactions involves both proton transfer and commonly known C-N bond cleavage.

Molecular dynamics simulations of dipolar fluids in orientationally ordered phases.

It has been established that the strongly interacting dipoles form orientationally ordered liquid phases. However, most of the computer simulations adapt the point dipole model. In this paper, we report molecular dynamics simulations of orientationally order phases formed by extended dipoles, where the potential energy consists of the site-site Lennard-Jones potential and electrostatic contribution of partial charges.