Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field.

We have recently introduced a quantum mechanical polarizable force field (QMPFF) fitted solely to high-level quantum mechanical data for simulations of biomolecular systems. Here, we present an improved form of the force field, QMPFF2, and apply it to simulations of liquid water. The results of the simulations show excellent agreement with a variety of experimental thermodynamic and structural data, as good or better than that provided by specialized water potentials. In particular, QMPFF2 is the only ab initio force field to accurately reproduce the anomalous temperature dependence of water density to our knowledge. The ability of the same force field to successfully simulate the properties of both organic molecules and water suggests it will be useful for simulations of proteins and protein-ligand interactions in the aqueous environment.

On nonlinear dynamics of three-dimensional astrophysical disks.

Nonlinear processes concerned with different aspects of nonlinear dynamics of astrophysical disks--structures, flows, turbulence--are reviewed. Special attention is paid to the influence of the three dimentionality of disks on their nonlinear behavior.

Drift mechanism caused by a nonlinear wave and the Cassini Division and Uranian rings formation.

The mechanism leading to the observed coexistence of gaps and narrow ringlets in the planetary rings is found. It is based upon the quasi-stationary radial drift of the matter under action of two forces in the disk plane: the Coriolis force and the Reynolds stresses. To an accuracy of the factor of 2 the first force coincides with the Lorentz force, therefore the radial drift in rings is similar to the gradient drift of plasma in the magnetic field. The second force is produced by the wave generated by the nearby satellite in the resonance position. In inertial systems, the second force alone causes a matter flow in its direction, called acoustic streaming. Since the radial drift is caused by nonlinear time-averaged force of high-frequency harmonic interactions in the wave, it exists in the wave propagation zone: from the birth place of the wave-the resonance position, up to the reflection point of the wave, where its group velocity vanishes. Our estimations show that the size of the density wave propagation zone corresponding to the density wave which had been formerly generated the 2:1 orbital resonance with Mimas is consistent with the width of the Cassini Division. In our case the nature of the radial drift is such that first of all it clears out the farthest from the resonance position; later, the closer areas also get affected by the drift. The zone closest to the resonance position itself is the last to be involved in the process. The matter carried away by the drift is partially accumulated near the resonance position forming a narrow dense ringlet. (c) 1996 American Institute of Physics.