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The final chapter of this thesis will focus on the calculation of changes in thermodynamic properties associated with the phase transition from the liquid to the gas phase. As in the previous chapters the primal quantity under investigation will be the (vaporization) entropy, but other phase transition properties will be computed as well. According to the results obtained from the parameter-free qce calculations for water and hydrogen fluoride as presented in the previous chapter, it is apparent that the transition from a high density liquid-like phase to the gas phase can be qualitatively modelled by this approach. In this chapter the possibility of calculating more accurate phase transition properties via a readjustment of the optimized qce parameters will be examined in detail, and an assessment with regard to values determined experimentally will be carried out. The systems employed for these investigations will again be the water and hydrogen fluoride cluster sets introduced in the previous chapter.
KeywordsMolar Volume Hydrogen Fluoride Phase Transition Point Phase Transition Process Pair Interaction Energy
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