Journal: Journal of Chemical & Engineering Data

Abbreviation

J. Chem. Eng. Data

Publisher

American Chemical Society

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ISSN

0021-9568
1520-5134

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Publications1 - 10 of 14
  • Comparing the Performance of Computational Estimation Methods for Physicochemical Properties of Dimethylsiloxanes and Selected Siloxanols
    Item type: Journal Article
    Buser, Andreas M.; Schenker, Sebastian; Scheringer, Martin; et al. (2013)
    Journal of Chemical & Engineering Data
  • Volumetric Properties of Na2SO4-H2O and Na2SO4-NaCl-H2O Solutions to 523.15 K, 70 MPa
    Item type: Journal Article
    Zezin, Denis; Driesner, Thomas; Sanchez-Valle, Carmen (2015)
    Journal of Chemical & Engineering Data
  • Multiobjective Optimization of PCP-SAFT Parameters for Water and Alcohols Using Surface Tension Data
    Item type: Journal Article
    Rehner, Philipp; Gross, Joachim (2020)
    Journal of Chemical & Engineering Data
    With predictive methods, such as classical density functional theory and predictive density gradient theory (pDGT), it is possible to model bulk phase properties and interfacial tensions using the same model. For nonassociating fluids, these models can be used to predict interfacial properties for systems that lack experimental data. For associating components, however, predictions often show large deviations to experiments, which is at least partially rooted in highly correlated pure component parameters. Therefore, we use interfacial properties for discriminating pure component parameters by amending the PCP-SAFT parameter estimation for water and alcohols by including surface tension data in the objective function. To obtain a comprehensive comparison between different association models, a multiobjective optimization is performed. By analyzing the resulting pareto fronts, it is shown that including a fitted dipole moment improves the results for water but not for alcohols. The result of the multiobjective optimization is inconclusive about the optimal choice of association scheme for water as the preferred model changes along the pareto front. For small alcohols, in contrast to chemical intuition, the 4C association scheme gives the best results. For longer alcohols, the pareto analysis shows the limits of the homosegmented modeling approach.
  • Density and Viscosity of Aqueous (Ammonia + Carbon Dioxide) Solutions at Atmospheric Pressure and Temperatures between 278.15 and 318.15 K
    Item type: Journal Article
    Pérez Calvo, José Francisco; Milella, Federico; Ammann, Kevin; et al. (2021)
    Journal of Chemical & Engineering Data
    The density and the viscosity of aqueous (NH3 + CO2) solutions have been measured at atmospheric pressure over a temperature range of 278 to 318 K and apparent concentrations of solute between 4 and 10 molNH3 kgH2O-1 for NH3 and between 1 and 5.2 mol CO2 kgH2O-1 for CO2. Solute loss from the aqueous solution associated with the high equilibrium partial pressure of NH3 and of CO2 has been limited by devices and protocols developed ad-hoc for sample preparation and density and viscosity measurement. Solid or vapor formation out of the initial liquid mixture has been avoided by means of a thermodynamic model-driven design of experiments. The experimental values gathered in this work have been used to obtain empirical models of density and viscosity, as a function of the apparent concentration of solutes, that is, NH3 and CO2, and temperature, that are able to reproduce the experimental values in all cases with deviations below 1.1% for density and below 9.4% for viscosity. While it is the first time that, to our knowledge, experimental viscosity data of aqueous ammonia solutions loaded with CO2 are added to the literature, the density model developed in this work is also able to reproduce experimental density data from literature with deviations below 1.5%, even outside the boundaries of the experimental conditions considered in this work.
  • Volumetric Properties of Mixed Electrolyte Aqueous Solutions at Elevated Temperatures and Pressures. The System KCl–NaCl–H2O to 523.15 K, 40 MPa, and Ionic Strength from (0.1 to 5.8) mol·kg–1
    Item type: Journal Article
    Zezin, Denis; Driesner, Thomas; Sanchez-Valle, Carmen (2014)
    Journal of Chemical & Engineering Data
  • Permittivity Modeling in Electrolyte PC-SAFT
    Item type: Journal Article
    Rueben, Lisa; Rehner, Philipp; Gross, Joachim; et al. (2024)
    Journal of Chemical & Engineering Data
    Accurately modeling the thermodynamic properties of electrolyte systems is key to designing decarbonized energy and chemical processes. For this purpose, a promising model class are electrolyte equations of state. These electrolyte equations of state require the relative static permittivity as an important input. The permittivity in solution deviates from the solvent permittivity, particularly at high ion concentrations. This deviation necessitates an approach to account for this dielectric decrement. This work presents a model for the dielectric decrement in the electrolyte equation of state ePC-SAFT. For this purpose, we extend ePC-SAFT by integrating our previous model for the relative static permittivity, based on perturbation theory. To account for the dielectric decrement, we obtain ion-specific permittivity parameters by adjusting to experimental mean ionic activity coefficients of water-salt mixtures. With a relative deviation of 4.1% averaged over all studied mixtures, the proposed approach accurately models mean ionic activity coefficients for lithium salts, sodium salts, potassium salts, and hydrogen halides. Moreover, the approach outperforms the common linear mixing approach based on the mole fraction. In this work, ePC-SAFT is implemented in the open-source software framework for equations of state FeOs and can be used as an easy-to-install Python package.
  • Automated Physical Property Measurements from Calibration to Data Analysis: Microfluidic Platform for Liquid–Liquid Equilibrium Using Raman Microspectroscopy
    Item type: Journal Article
    Thien, Julia; Reinpold, Lasse; Brands, Thorsten; et al. (2020)
    Journal of Chemical & Engineering Data
    The combination of microfluidics and Raman microspectroscopy has proven to reduce the time and amount of materials required to determine liquid–liquid equilibrium (LLE) data. Until now, the experiments have been conducted manually. However, many applications have shown that the highest efficiency and user independence can be reached by automation. Therefore, we developed an automated setup and workflow from calibration to data analysis for the determination of liquid–liquid equilibrium data using Raman microspectroscopy and a microfluidic platform. Pure components are premixed online using a micromixer, resulting in a closed system with the additional advantage of avoiding potential losses of volatile components. In the automated setup, one experiment generates several data points for calibration and LLE data measurements. The automated setup and workflow are successfully validated with respect to both the integrated calibration and the LLE measurements. For this purpose, we studied two ternary systems (cyclohexane–toluene–methanol and n-heptane–acetonitrile–ethanol) at T = 298.15 K. The presented automated setup is shown to be both accurate and efficient with respect to time and materials for the determination of LLE data.
  • Partition behavior of hexachlorocyclohexane isomers
    Item type: Journal Article
    Goss, Kai-Uwe; Arp, Hans Peter H.; Bronner, Guido; et al. (2008)
    Journal of Chemical & Engineering Data
  • An Automated Milliliter-Scale Setup for Vapor–Liquid Equilibrium Measurements with Raman Spectroscopy: Validation with Binary Mixtures Ranging from 2 to 98 kPa and 278–343 K
    Item type: Journal Article
    Busch, Christoph; Kasterke, Marvin; Brands, Thorsten; et al. (2026)
    Journal of Chemical & Engineering Data
    Vapor–liquid equilibrium (VLE) data are limited due to the resource-intensive nature of conventional measurements. Overcoming this limitation calls for compact VLE measurement setups that allow for rapid data generation. In this paper, we present the automated Raman VLE setup (auRaVLE), an automated milliliter-scale VLE setup, using Raman spectroscopy. Miniaturization accelerates equilibration through improved heat and mass transfer, while reducing sample consumption. Raman spectroscopy enables fast, sampling-free in-situ composition analysis in both phases. Automated sample preparation and experiments mitigate common sources of error and allow 24/7 data generation. We validate our setup with vapor pressure measurements of acetone, ethanol, heptane, and toluene over a range of 278.2–343.1 K and 2.2–97.5 kPa. Furthermore, we measure binary VLE (pTxy) for acetone-heptane (313.15 K), acetone-toluene (313.15 K), and acetone-ethanol (328.15 K), which we validate with literature data and consistency tests. With the auRaVLE setup, we can automatically measure binary VLE in under 24 h, thereby significantly accelerating data output to support rapid process design while minimizing sample consumption.
  • Corrections to: Volumetric Properties of Na2SO4-H2O and Na2SO4-NaCl-H2O Solutions to 523.15 K, 70 MPa [vol 60, pg 1181, 2015]
    Item type: Other Journal Item
    Zezin, Denis; Driesner, Thomas; Sanchez-Valle, Carmen (2017)
    Journal of Chemical & Engineering Data
Publications1 - 10 of 14