6533b7d2fe1ef96bd125f84d

RESEARCH PRODUCT

Test of molecular mode coupling theory for general rigid molecules

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We report recent progress on the test of mode coupling theory for molecular liquids (MMCT) for molecules of arbitrary shape. The MMCT equations in the long time limit are solved for supercooled water including all molecular degrees of freedom. In contrast to our earlier treatment of water as a linear molecule, we find that the glass-transition temperature ${T}_{c}$ is overestimated by the theory as was found in the case of simple liquids. The nonergodicity parameters are calculated from the ``full'' set of MMCT equations truncated at ${l}_{\mathrm{co}}=2.$ These results are compared (i) with the nonergodicity parameters from MMCT with ${l}_{\mathrm{co}}=2$ in the ``dipole'' approximation ${n=n}^{\ensuremath{'}}=0$ and the diagonalization approximation ${n=n}^{\ensuremath{'}}=0,{l=l}^{\ensuremath{'}}$ and (ii) with the corresponding results from a MD simulation. This work supports the possibility that a reduction to the most prominent correlators may constitute a valid approximation for solving the MMCT equations for rigid molecules.