Abstract
We have performed the first principle molecular dynamics simulation of hydrous model basalt to investigate its structural properties over wide ranges of pressure (0-100 GPa) and temperature (2200-6000 K) ranges. Our initial results show that all partial radial distribution functions represent well-defined peaks with decreased amplitudes compared to those in pure basalt liquid. The mean Si-O (Al-O) coordination number at the reference volume of 3422.47 Aa3 is approximately 3.9 (4.8) at the ambient pressure and 3000 K. The coordination increases with increasing pressure but varies only a little with temperature though the abundances of various coordination species are highly sensitive to both pressure and temperature. We find that isolated structures of water component dominate in lower pressure, which consists of hydroxyl, water molecule, O-H-O bridging, and four-atom (O-H-O-H and H-O-H-O) groups. At higher pressures, extended structures (five or more O and H atoms) are formed. The effects of water on melt depolymerization, compressibility and dynamical properties will also be examined.