Instantaneous Normal Mode in Supercooled Water

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We present a preliminary study of the topology of the phase space, obtained analysing preexisting molecular dynamics simulations of rigid water molecules. We find that the number of directions in phase space leading to different local basins vanishes at the kinetic glass transition. We also find that, in the case of water, modes with frequency higher than 40 cm^<-1> are harmonic modes and, in the low T regime, these modes control the process of exploration of phase space around the local minima. We calculate the distribution of activation energies separating adjacent different basins and find that the distribution is an exponential with a T dependent characteristic activation energy.
理論物理学刊行会の論文
1997-06-27