Mg2SiO4 liquid under high pressure from molecular dynamics

Molecular dynamics computer simulation of amorphous silica under high pressure

The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK potential, that has been recently proposed by Carré et al. The experimental equation of state is well-reproduced by the CHIK model. With increasing pressure (den...

A molecular dynamics simulation study of the pressure-volume-temperature behavior of polymers under high pressure.

Isothermal compression of poly (dimethylsiloxane), 1,4-poly(butadiene), and a model Estane (in both pure form and a nitroplasticized composition similar to PBX-9501 binder) at pressures up to 100 kbars has been studied using atomistic molecular dynamics (MD) simulations. Comparison of predicted compression, bulk modulus, and U(s)-u(p) behavior with experimental static and dynamic compression da...

Brillouin Scattering in Liquid Benzene Under High Pressure

Brillouin spectra have been measured in liquid Benzene at high pressures up to 1300 bar and at the temperatures 298.15 K, 313.15 K, 323.15 K. and 343.15 K. From the experimental spectra the hypersound velocities and the energy relaxation times were determined. The total velocity dispersion v \ j v \ due to the relaxation of the vibrational specific heat c, is found to be nearly density independ...

Pressure waves induced in liquid under high laser irradiation

First-principles molecular-dynamics simulation of liquid rubidium under high pressures

The effects of compression on the structural and electronic properties of liquid rubidium are studied along the melting curve by means of a first-principles molecular-dynamics simulation. It is shown that the calculated pair distribution functions g(r) are in good agreement with the experimental results for a wide range of pressures; the liquid rubidium is compressed uniformly at 2.5 GPa, and t...