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- W339770596 abstract "Predictive and reliable methods to obtain thermodynamic properties of natural products are very important for food engineering process design, including supercritical extraction. In this work we have studied the prediction of thermodynamic properties based on the molecular structure, calculating properties of branched and cyclic molecules from linear chains properties. The thermodynamic model used is based on the thermodynamic polymerization theory (TPT), where the chain segments interact via the Square-Well potential. In the TPT approach, the properties of linear, cyclic, and branched homo-segment chains can be calculated from the non-bonded macroscopic segment properties and from the segment-segment radial distribution function at the contact point (RDF). For this reason, Monte Carlo Canonical simulations were performed to evaluate the RDF between different segment types in linear chains, and to obtain the branched and cyclic chain properties. In order to analyze the results, cyclic and branched paraffin properties were calculated from the properties of a homologue series of normal alkanes. The predictions for branched chain properties agree very well with the experimental data. For cyclic chains, the predictions of saturation pressures are reasonable, while the predictions for saturated liquid densities are not good." @default.
- W339770596 created "2016-06-24" @default.
- W339770596 creator A5079289539 @default.
- W339770596 date "2002-03-01" @default.
- W339770596 modified "2023-10-01" @default.
- W339770596 title "Predictions of Branched and Cyclic Chain Properties from Linear Chain Properties: Molecular Simulation and Thermodynamic Polymerization Theory" @default.
- W339770596 hasPublicationYear "2002" @default.
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