Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
1999-05-07
Physics
Condensed Matter
Soft Condensed Matter
22 pages 4 figures Latex
Scientific paper
10.1103/PhysRevE.60.5768
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple atomic liquids, and then extended to the analysis of liquids composed by linear molecules, is here generalized to systems of arbitrarily shaped, rigid molecules. We compare the predictions of the theory for the $q$-vector dependence of the molecular nonergodicity parameters, calculated by solving numerically the molecular MCT equations in two different approximation schemes, with ``exact'' results calculated from a molecular dynamics simulation of supercooled water. The agreement between theory and simulation data supports the view that MCT succeeds in describing the dynamics of supercooled molecular liquids, even for network forming ones.
Fabbian Linda
Latz Arnulf
Schilling Rene
Sciortino Francesco
Tartaglia Piero
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