Entwicklung der Gruppenbeitragsmethode GEQUAC zur thermodynamischen Beschreibung ausgeprägt nichtidealer Gemische

In this study the physically founded excess Gibbs-energy model GEQUAC for the description of strongly non-ideal mixtures is analyzed and further developed. According to the model concept the interactions in the liquid mixture take place between different poles on the molecular surface. The characteristics of these interactions can be distinguished according to their strength and the size of the surface area. Fitting the model parameters to carefully selected binary VLE and hE data of alcohol + alkane and ketone + alkane mixtures in homologous series indicates that GEQUAC represents a promising group contribution method. The results illustrate that the thermodynamic behavior of associating as well as non-associating mixtures can be described comprehensively based on a unified set of parameters. These parameters show physical relevance and aggree with ab initio quantum mechanical calculations. Differences in molecular structure, e.g. for isomeres are exlusively considered by exchange-entropy parameters. These parameters can be quantified by Monte-Carlo simulations for lattice systems based on simplifying assumptions for the particles involved.

Grantor dc:publisher

Publikationsserver der RWTH Aachen University

Year dc:date

2001

Author dc:creator

• Ehlker, Gerhard Heinrich

Contributors dc:contributor

• Pfennig, Andreas

• info:eu-repo/classification/ddc/530
• Physik
• Binäres Gemisch
• Mischungsenthalpie
• Gruppenbeitragsmodell
• Gemisch
• Thermodynamischer Zustand

Statement dc:rights

• info:eu-repo/semantics/openAccess

Language dc:language

ger

Identifier

https://publications.rwth-aachen.de/search?p=id:%22RWTH-CONV-118614%22

OAI record oai:identifier

https://publications.rwth-aachen.de/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Apublications.rwth-aachen.de%3A56518