By Klaus Lucas (auth.)

The booklet publications the reader from the principles of statisti- cal thermodynamics together with the idea of intermolecular forces to fashionable computer-aided purposes in chemical en- gineering and actual chemistry. The method is new. the principles of quantum and statistical mechanics are presen- ted in an easy means and their functions to the prediction of fluid part habit of genuine platforms are tested. a selected attempt is made to introduce the reader to expli- cit formulations of intermolecular interplay types and to teach how those versions impact the homes of fluid sy- stems. The verified tools of statistical mechanics - laptop simulation, perturbation thought, and numerical in- tegration - are mentioned in a method applicable for newcom- ers and are broadly utilized. quite a few labored examples illustrate how useful calculations can be carried out.

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38) The potential intramolecular energy to be used in the Hamilton operator can thus be expressed as ~m = ~ 1 JF dx = Jk x dx = -2 k x 2 = 21t 2 v~ x 2 m,. 1 Some Elements of Quantum Mechanics X- x, 41 Fig. 5. Intramolecular potential energy and energy values of the harmonic oscillator This potential energy of a harmonic oscillator is shown in Fig. 5. From a classical point of view this parabolic potential energy curve limits the motion of the oscillator. A vibration with a total energy of E can only extend up to the location x 1 , x 2 in Fig.

Habilitationsschrift, Ruhr- U niversitiit Bochum 1971 15. ; Kwong, J. N. : Chern. Rev. 44 (1949) 233 16. : J. Chern. Eng. Data 28 (1983) 184 17. Hanks, R. ; Gupta, A. ; Christensen, J. : Ind. Eng. Chern. Fundam. 10 (1971) 504 18. Siddiqi, M. : Fluid Phase Equilibria 16 (1984) 87 19. Hildebrand, J. , Prausnitz, J. ; Scott, R. : Regular and Related Solutions. New York: Van Nostrand Reinhold 1970 20. : DECHEMA Chemistry Data Series. Bd. 1, Teil1, 2a und 2b. Frankfurt: DECHEMA, 1977 21. Paz-Andrade, M.

6 for the system benzene-hexane. Increasing errors are found in temperature regions not covered by hE-data. Finally, it has also been suggested [17] that the vapor-liquid equilibrium can be predicted exclusively from data on the excess enthalpy and an equation for the excess free enthalpy with some adjustable parameters. In principle, such a procedure is only justified if the equation forgE describes the temperature dependence of the system under consideration accurately. Such an equation is not known at present, and the gE-values predicted from hE-data generally are of low quality.

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