ISBN 978-3-8439-2828-1

978-3-8439-2828-1, Reihe Verfahrenstechnik

Svetlana Miroshnichenko
Molecular modeling and simulation for industrial applications

139 Seiten, Dissertation Universität Paderborn (2016), Softcover, A5

Zusammenfassung / Abstract

Molecular modeling and simulation allow for the prediction of thermophysical properties of technically relevant fluid systems. This is particularly rewarding for substances having hazardous properties, like being toxic or explosive, that render experimental studies difficult. In a cooperation with Lonza AG, Switzerland, new molecular models were developed for cyanogen, cyanogen chloride, ethyl acetate and 1,2-dichloroethane. Based on the developed molecular models, vapor-liquid equilibrium data were predicted for several binary mixtures. Furthermore, the Peng-Robinson equation of state was adjusted for all studied binary mixtures to experimental data or, if not available, to the present simulation data. Additionally, the performance of molecular modeling and simulation for the prediction of excess properties was assessed. Excess enthalpy and excess volume data of fluid mixtures have both industrial and theoretical significance. Here, the rather unusual and very challenging S-shaped composition dependence of excess thermodynamic properties was studied. Excess volume and excess enthalpy as functions of mole fraction were sampled by Monte Carlo simulation for seven liquid binary mixtures containing water, methanol or ethanol.