In this work, we propose a new predictive entropy-scaling approach for Newtonian shear viscosities based on group contributions. The approach is based on Rosenfeld’s original work [Rosenfeld, Y. Phys. Rev. A 1977, 15, 2545−2549]. The entropy scaling is formulated as third order polynomial in terms of the residual entropy as calculated from a group-contribution perturbed-chain polar statistical associating fluid theory (PCP-SAFT) equation of state. In this study, we analyze the course of entropy scaling parameters within homologous series and suggest suitable mixing rules for the parameters of functional groups. The viscosity of nonpolar, of polar, and of self-associating (hydrogen bonding) components are considered. In total, 22 functional groups are parametrized to viscosity data of 110 pure substances, from 12 different chemical families. The mean absolute relative deviations (MADs) to experimental viscosity data are typically around 5%. For three chemical families, namely, branched alkanes, 1-alcohols,...

Group Contribution Method for Viscosities Based on Entropy Scaling Using the Perturbed-Chain Polar Statistical Associating Fluid Theory

This study proposes a simple model for viscosities, based on entropy scaling, for real substances and mixtures. The residual entropy is calculated with the perturbed chain polar statistical associating fluid theory (PCP-SAFT). The model requires two or three pure component parameters, noting, however, that an entirely predictive group contribution approach as proposed in our previous work [Loetgering-Lin O.; Gross J. Ind. Eng. Chem. Res. 2015, 54, 7942–7952] gives also very good results. Overall, 140 real substances are considered with relative mean deviations from experimental data of about 5% (without excluding “outliers”). We performed molecular simulations for mixtures of simple model fluid in order to determine a suitable mixture model. A completely predictive approach for viscosities of real mixtures is thereby obtained. The model is evaluated for 566 mixtures with about 34,500 experimental data points of various complexity (i.e., nearly ideal systems as well as highly asymmetric mixtures). Mixtures...

Pure Substance and Mixture Viscosities Based on Entropy Scaling and an Analytic Equation of State

Review and new insights into the application of molecular-based equations of state to water and aqueous solutions

Viscosity models for pure hydrocarbons at extreme conditions: A review and comparative study

Ionic liquids have been shown to have application in several areas of importance in the context of sustainable industrial activity. One application of particular interest is the ability of certain ionic liquids to dissolve biomass. This clearly marks them as useful materials with application within biorefineries. In this contribution, we present new coarse-grained soft-SAFT models and experimental density data of chloride (Cl–), methylsulfate ([MeSO4]−), and dimethylphosphate ([Me2PO4]−) based ionic liquids which are relevant for biomass deconstruction processes. Model parameters were obtained by fitting to pure component temperature density data, and the models were subsequently tested by assessing their ability to accurately calculate viscosity and interfacial surface tension. We also developed models of mixtures of the ionic liquids with water and short-chain linear alcohols. We decomposed the contributions to the excess Gibbs energy of mixing to chemical and structural contributions, and used this to ...

New Experimental Density Data and Soft-SAFT Models of Alkylimidazolium ([CnC1im]+) Chloride (Cl–), Methylsulfate ([MeSO4]−), and Dimethylphosphate ([Me2PO4]−) Based Ionic Liquids

Water + 1-alkanol systems: Modeling the phase, interface and viscosity properties

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Water + 1-alkanol systems: Modeling the phase, interface and viscosity properties