04 Fakultät Energie-, Verfahrens- und Biotechnik
Permanent URI for this collectionhttps://elib.uni-stuttgart.de/handle/11682/5
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Item Open Access Correlating and predicting thermal conductivity and self-diffusion from entropy scaling using PCP-SAFT(Stuttgart : Universität Stuttgart, Institut für Technische Thermodynamik und Thermische Verfahrenstechnik, 2022) Hopp, Madlen; Groß, Joachim (Prof. Dr.-Ing.)For a complete description and design of thermodynamic processes, knowledge of the properties of all substances involved is absolutely necessary. While the equilibrium properties are already well understood, there is still a lack of a handy description of the transport properties. Entropy scaling is an intriguingly simple approach for correlating and predicting transport properties of real substances and mixtures. As convincingly documented in the literature entropy scaling is indeed a firm concept for the shear viscosity of real substances, including hydrogen-bonding species and strongly non-spherical species and for mixtures. In this thesis, we investigate whether the entropy scaling approach is applicable for the thermal conductivity as well as the self-diffusion coefficients of pure substances. In accordance with the entropy scaling approach proposed by Y. Rosenfeld [Phys. Rev. A 1977, 15, 2545-2549], we observe that the thermal conductivity and the self-diffusion coefficient of real substances, once made dimensionless with an appropriate reference expression, only depend on residual entropy. We propose suitable reference expressions for both properties, to calculate the coefficients of pure substances from entropy scaling using the Perturbed-Chain Polar Statistical Associating Fluid Theory (PCP-SAFT) equation of state. Good entropy scaling behavior is found for the entire fluid region for water and more than 130 organic substances from various chemical families: linear and branched alkanes, alkenes, aldehydes, aromatics, ethers, esters, ketones, alcohols and acids. Models for both, thermal conductivity and self-diffusion coefficient, show satisfying robustness for extrapolating the coefficients to conditions rather distant from state points where experimental data is available. Additionally, a predictive group-contribution method for thermal conductivity based on entropy scaling is derived. The excess entropy for this approach is calculated using the group-contribution PCP-SAFT equation of state. The model is applicable for gaseous phases and for liquid-phase conditions covering wide ranges of temperature and pressure.Item Open Access Calculation of pure substance and mixture viscosities using PCP-SAFT and entropy scaling(Stuttgart : Universität Stuttgart, Institut für Technische Thermodynamik und Thermische Verfahrenstechnik, 2020) Lötgering-Lin, Oliver; Gross, Joachim (Prof. Dr.-Ing.)Item Open Access Development of a polarizable transferable force field for vapor-liquid equilibria calculations(Stuttgart : Universität Stuttgart, Institut für Technische Thermodynamik und Thermische Verfahrenstechnik, 2019) Waibel, Christian; Groß, Joachim (Prof. Dr.-Ing.)Item Open Access Modeling properties of the vapor-liquid interface using classical density functional theory and density gradient theory(2018) Mairhofer, Jonas; Groß, Joachim (Prof. Dr.-Ing.)