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. Detailed analyses were made with respect to the average order parameters (P(1)) and (P(2)) as functions of density along with other thermodynamic properties. When the reduced dipole elongations are 0.16 and 0.32, respectively, it is shown that the chainlike structures in the low density regime, liquid phases with columnar and smectic orders, and solid phases are formed; the phase with nematic order is not present anymore. At 0.64, the phases with antiferroelectric order were favored. The transition is found at the reduced elongation 0.55. It shows that the phase transitions are quite sensitive to the molecular charge distribution; this simple system could exhibit rather rich phase behaviors, which represents a significant advance in identifying molecular and state parameters of the future ferroelectric liquids.

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. About 75 species and 100 elementary reactions were observed with the final products being H2O, CO2, N2, and CNCNC. It represents the first complete simulation of solid-phase explosive reactions reported to date, which is of far-reaching implication for design and development of new energetic materials.

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. The calculations were performed for a range of densities along an isotherm and for different temperatures at the same reduced densities. It is found that orientationally ordered phases are present in the wide density regime, the extended dipole tends to form chains at low density, and the isotropic liquid phase is not seen in the density regime studied for a specific temperature.