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Johann-Philipp Crusius

Berechnung von ab initio-Wechselwirkungspotentialen und thermophysikalischen Eigenschaften für Ethylenoxid, Distickstoffmonoxid und Argon

Universität Rostock, 2016

Abstract: For nitrous oxide and ethylene oxide gas the pure pair potentials have been computed ab initio by quantum mechanical means. Using these potentials values for the thermal conductivity, shear viscosity, and the second virial coefficients were calculated for both substances creating data of reference quality. For Argon thermal properties of state have been calculated from many-particle Monte-Carlo simulations employing an ab initio pair potential and nonadditive three-body potentials from literature. The calculated data mostly agree with the reference equation of state within its uncertainties.

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