Manual Entropies of Condensed Phases and Complex Systems: A First Principles Approach

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Abstract In the present chapter the effect of interparticle interactions and excluded volume on thermodynamic quantities of the liquid phase will be investigated in terms of the quantum cluster equilibrium model. The main focus will again be set to the calculation of condensed phase entropies, since this quantity proved to be problematic for the conventional rigid rotor harmonic oscillator approach. The results presented in the previous chapter demonstrate that if a partitioning of the atomic degrees of freedom of a molecule into molecular degrees of freedom is carried out, the approximate treatment of the volume available for translation is of increased significance for the translational entropy contribution.

In the following, this result will be examined in more detail and related to the effect arising from interactions between the particles.

ISBN 13: 9783642266782

These factors can be expected to be most important in the case of associated liquids, and the systems investigated are the liquid phases of water and hydrogen fluoride, both of which exhibit relatively strong intermolecular interactions in terms of hydrogen bonding. Please log in to get access to this content Log in Register for free. To get access to this content you need the following product:. Springer Professional "Technik" Online-Abonnement. Springer Professional "Wirtschaft" Online-Abonnement.

Marx D, Hutter J Ab initio molecular dynamics: basic theory and advanced methods. Leach AR Molecular modelling: principles and applications. Pearson Education, Essex. Franks F Water A comprehensive treatise.

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