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Liquids, Volume 2, Issue 1 (March 2022) – 4 articles

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11 pages, 1888 KiB  
Article
An Ab Initio Investigation of the Hydration of Lead(II)
by Cory C. Pye and Champika Mahesh Gunasekara
Liquids 2022, 2(1), 39-49; https://doi.org/10.3390/liquids2010004 - 3 Mar 2022
Cited by 2 | Viewed by 2275
Abstract
The structure of lead(II) is not well known in aqueous solution. The Hartree–Fock and second order Møller–Plesset levels of theory using the CEP, LANL2, and SDD effective core potentials in combination with their associated basis sets, or with the 6-31G* and 6-31+G* basis [...] Read more.
The structure of lead(II) is not well known in aqueous solution. The Hartree–Fock and second order Møller–Plesset levels of theory using the CEP, LANL2, and SDD effective core potentials in combination with their associated basis sets, or with the 6-31G* and 6-31+G* basis sets were used to calculate the energies, structures, and vibrational frequencies of Pb2+(H2O)n, n = 0–9, 18. The lead–oxygen distances and totally symmetric stretching frequency of the aqualead(II) ions from different levels of theory were compared with each other, and with solution measurements where available. The calculations support a hemidirected hexacoordinate structure. Full article
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13 pages, 1509 KiB  
Article
Hydrolysis of Al3+ in Aqueous Solutions: Experiments and Ab Initio Simulations
by Fausta Giacobello, Viviana Mollica-Nardo, Claudia Foti, Rosina Celeste Ponterio, Franz Saija, Sebastiano Trusso, Jiri Sponer, Giuseppe Cassone and Ottavia Giuffrè
Liquids 2022, 2(1), 26-38; https://doi.org/10.3390/liquids2010003 - 3 Mar 2022
Cited by 6 | Viewed by 5793
Abstract
An experimental and computational study on the hydrolysis of Al3+ in aqueous solutions is here reported. Speciation model and formation constants were determined by potentiometric titrations at T = 298.15 K, 0.1 ≤ I/mol L−1 ≤ 1 in aqueous NaCl, [...] Read more.
An experimental and computational study on the hydrolysis of Al3+ in aqueous solutions is here reported. Speciation model and formation constants were determined by potentiometric titrations at T = 298.15 K, 0.1 ≤ I/mol L−1 ≤ 1 in aqueous NaCl, NaNO3, NaCl/NaNO3 solutions. The dependence of formation constants on ionic strength is reported in all the ionic media over the range of 0.1–1.0 mol L−1. Under the studied experimental conditions, the formation of Al3(OH)45+ and Al13(OH)327+ species is observed in all the investigated ionic media and ionic strengths. The formation constants of the species formed by Al3+ with Cl were determined together with the dependence on the ionic strength. Moreover, with the aim of unveiling the molecular structure of the formed Al complexes, quantum-mechanical calculations and state-of-the-art ab initio molecular dynamics simulations under explicit solvation were executed. These computations show, for the first time, the highly cooperative role played by the surrounding water molecules in neutralising mononuclear systems–such as AlCl2+ and AlClOH+–and the hydrolytic polynuclear system, Al3(OH)45+. Full article
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12 pages, 3005 KiB  
Article
Experimental and Computational Study of the Properties of Imidazole Compounds with Branched and Cycloalkyl Substituents
by Shuai Qian, Patrick Mileski, Adam C. Irvin, Ademola Soyemi, Tibor Szilvási and Jason E. Bara
Liquids 2022, 2(1), 14-25; https://doi.org/10.3390/liquids2010002 - 7 Feb 2022
Cited by 2 | Viewed by 2502
Abstract
N-functionalized imidazole compounds with linear alkyl groups have been widely utilized precursors for imidazolium ionic liquids (ILs) while the effects of branched and cycloalkyl substituents on properties of imidazole compounds have not been studied; however, such compounds are just as synthetically accessible [...] Read more.
N-functionalized imidazole compounds with linear alkyl groups have been widely utilized precursors for imidazolium ionic liquids (ILs) while the effects of branched and cycloalkyl substituents on properties of imidazole compounds have not been studied; however, such compounds are just as synthetically accessible as those with linear alkyl groups. In this work, two fundamental properties, density and viscosity, of selected N-functionalized imidazoles bearing iso-propyl, iso-butyl, sec-butyl methylcyclopropyl, cyclopentyl, and methylcyclohexyl groups have been measured in the temperature range of 293.15–353.15 K for the guidance of molecular design for future applications. A linear and parabolic model were used for temperature-density correlation while temperature dependence of viscosity was summarized using the Andrade Equation and the Vogel-Fulcher-Tammann equation. In addition to experimental data, density, viscosity, vapor pressure and vaporization of enthalpies of target imidazole compounds were predicted using COSMOtherm calculations and compared with experimental data. It was found that the calculated densities were quite close to the experimental data, while viscosity data, obtained from COSMOtherm, underestimated experimental measurements and a scaling factor provided agreement with experiments. Predictions of vapor pressure were relatively reliable at low temperature, although the difference between experiment and prediction tended to expand with increasing temperature. Variances of vaporization enthalpies were small upon temperature change and a maximum error of ~12.3% was observed for all compounds studied. Full article
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13 pages, 8954 KiB  
Article
Liquid-State Volumetric Properties of a Set of Alcohols with Up to Five Carbon Atoms
by Beatriz Lorenzo, José Aythami Yánez, Juan Ortega, Adriel Sosa and Luis Fernández
Liquids 2022, 2(1), 1-13; https://doi.org/10.3390/liquids2010001 - 4 Jan 2022
Cited by 1 | Viewed by 2259
Abstract
This work provides density data (~1300 values) of 14 alcohols with up to five carbon atoms at p ∈ [0.1–40] MPa and T ∈ [278–358] K. The information obtained is modeled with a convenient reformulation of the Tait equation from which the volumetric [...] Read more.
This work provides density data (~1300 values) of 14 alcohols with up to five carbon atoms at p ∈ [0.1–40] MPa and T ∈ [278–358] K. The information obtained is modeled with a convenient reformulation of the Tait equation from which the volumetric coefficients, α and β, are derived both analytically and numerically. The general EoS containing α and β is also used for checking the consistency of the hypothesis on the invariability of the cited thermophysic parameters. The results obtained can be considered reliable because of the low estimated errors between the experimental data and those of the literature, which are below 0.4% for volume, while for the volumetric coefficients there is always a reference diverging 10%, or less, from the proposed model estimations. By including the averages of α and β into the general state of equation the errors increase, being <15%, compared to those based on the Tait equation. Hence, the assumption on the stability of the volumetric coefficients in this working interval is sufficient to make rough estimations of the molar volume of the selected alcohols. Full article
(This article belongs to the Section Chemical Physics of Liquids)
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