Water for all : Proceedings of the 7th international scientific and professional conference Water for all

The 7th International Scientific and Professional Conference Water for all is organized to honour the World Water Day by the Josip Juraj Strossmayer University of Osijek, European Hygienic Engineering & Design Group (EHEDG), Danube Parks, Croatian Food Agency, Croatian Water, Faculty of Food Technology Osijek, Faculty of Agriculture in Osijek, Faculty of Civil Engineering Osijek, Josip Juraj Strossmayer University of Osijek Department of Biology, Josip Juraj Strossmayer University of Osijek Department of Chemistry, Nature Park “Kopački rit”, Osijek- Baranja County, Public Health Institute of the Osijek- Baranja County and „Vodovod-Osijek“ -water supply company in Osijek. The topic of World Water Day 2017 was "Wastewater" emphasizing the importance and influence of wastewater treatments on global environment. The international scientific and professional conference Water for all is a gathering of scientists and experts in the field of water management, including chemists, biologists, civil and agriculture engineers, with a goal to remind people about the significance of fresh water and to promote an interdisciplinary approach and sustainability for fresh water resource management. The Conference has been held since 2011. About 300 scientists and engineers submitted 95 abstracts to the 7th International Scientific and Professional Conference Water for all, out of which 33 was presented orally and 62 as posters. 47 full papers were accepted by the Scientific Committee. 38 full papers became the part of the this Proceedings while 9 papers were accepted for publication in Croatian Journal of Food Science and Technology and Electronic Journal of the Faculty of Civil Engineering Osijek - e-GFOS

Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 152, 164502 (2020) and may be found at https://doi.org/10.1063/1.5144991.The concentration dependence of the dielectric constant and the density of 11 aqueous alkali halide solutions (LiCl, NaCl, KCl, RbCl, CsCl, LiI, NaI, KI, CsI, KF, and CsF) is investigated by molecular simulation. Predictions using eight non-polarizable ion force fields combined with the TIP4P/ε water model are compared to experimental data. The influence of the water model and the temperature on the results for the NaCl brine are also addressed. The TIP4P/ε water model improves the accuracy of dielectric constant predictions compared to the SPC/E water model. The solution density is predicted well by most ion models. Almost all ion force fields qualitatively capture the decline of the dielectric constant with the increase of concentration for all solutions and with the increase of temperature for NaCl brine. However, the sampled dielectric constant is mostly in poor quantitative agreement with experimental data. These results are related to the microscopic solution structure, ion pairing, and ultimately the force field parameters. Ion force fields with excessive contact ion pairing and precipitation below the experimental solubility limit generally yield higher dielectric constant values. An adequate reproduction of the experimental solubility limit should therefore be a prerequisite for further investigations of the dielectric constant of aqueous electrolyte solutions by molecular simulation

Diffusion of hydrocarbons diluted in supercritical carbon dioxide

Abstract Mutual diffusion of six hydrocarbons (methane, ethane, isobutane, benzene, toluene or naphthalene) diluted in supercritical carbon dioxide ( $${\hbox {CO}}_{2}$$ CO 2 ) is studied by molecular dynamics simulation near the Widom line, i.e., in the temperature range from 290 to 345 K along the isobar 9 MPa. The $${\hbox {CO}}_{2}$$ CO 2  + aromatics mixtures are additionally sampled at 10 and 12 MPa and an experimental database with Fick diffusion coefficient data for those systems is provided. Taylor dispersion experiments of $${\hbox {CO}}_{2}$$ CO 2 with benzene, toluene, n-dodecane and 1,2,3,4-tetrahydronaphthalene are conducted along the $$p =$$ p =  10 MPa isobar. Maxwell–Stefan and Fick diffusion coefficients are analyzed, together with the thermodynamic factor that relates them. It is found that the peculiar behavior of the Fick diffusion coefficient of some $${\hbox {CO}}_{2}$$ CO 2 mixtures in the extended critical region is a consequence of the thermodynamic factor minimum due to pronounced clustering on the molecular scale. Further, the strong dependence of the Fick diffusion coefficient on the molecular mass of the solute as well as the breakdown of the Stokes–Einstein relation near the Widom line are confirmed. Eleven correlations for the prediction of the Fick diffusion coefficient of $${\hbox {CO}}_{2}$$ CO 2 mixtures are assessed. An alternative two-step approach for the prediction of the infinite dilution Fick diffusion coefficient of supercritical $${\hbox {CO}}_{2}$$ CO 2 mixtures is proposed. It requires only the state point in terms of temperature and pressure (or density) as well as the molecular solute mass as input parameters. First, entropy scaling is applied to estimate the self-diffusion coefficient of $${\hbox {CO}}_{2}$$ CO 2 . Subsequently, this coefficient is used to determine the infinite dilution Fick diffusion coefficient of the mixture, based on the finding that these two diffusion coefficients exhibit a linear relationship, where the slope depends only on the molecular solute mass

ms2: A molecular simulation tool for thermodynamic properties, release 4.0

A new version release (4.0) of the molecular simulation tool ms2 (Deublein et al. 2011; Glass et al. 2014; Rutkai et al. 2017) is presented. Version 4.0 of ms2 features two additional potential functions to address the repulsive and dispersive interactions in a more versatile way, i.e. the Mie potential and the Tang–Toennies potential. This version further introduces Kirkwood–Buff integrals based on radial distribution functions, which allow the sampling of the thermodynamic factor of mixtures with up to four components, orientational distribution functions to elucidate mutual configurations of neighboring molecules, thermal diffusion coefficients of binary mixtures for heat, mass as well as coupled heat and mass transport, Einstein relations to sample transport properties with an alternative to the Green–Kubo formalism, dielectric constant of non-polarizable fluid models, vapor–liquid equilibria relying on the second virial coefficient and cluster criteria to identify nucleation.BMBF, 01IH16008, TaLPas: Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulatio