2022
DOI: 10.1021/acs.jced.1c00866
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Abstract: Aqueous and non-aqueous electrolyte solutions are ubiquitous in chemical and biochemical applications, especially in innovative processes, and they play a major role in geochemistry, environmental science, and numerous other scientific fields. Despite the obvious importance of electrolyte systems, research success on electrolyte thermodynamics is still behind all of the advances on non-electrolyte thermodynamics. After decades of research, several issues of thermodynamic models for electrolytes remain the obje… Show more

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Cited by 5 publications
(4 citation statements)
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References 86 publications
(115 reference statements)
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“…In this section, our implementation of the algorithm to perform numerical calculation of the CPE is presented. Although the implementation is general, i.e., not limited to a single key reaction and neutral components (see, for instance, our previous work [ 93 , 94 ]), its scope in this work is to calculate the coupled reaction equilibrium and LLE of the two investigated esterification systems. Thus, only systems containing four molecular (i.e., non-charged) components and described by one key reaction are considered.…”
Section: Algorithmic Approachmentioning
confidence: 99%
“…In this section, our implementation of the algorithm to perform numerical calculation of the CPE is presented. Although the implementation is general, i.e., not limited to a single key reaction and neutral components (see, for instance, our previous work [ 93 , 94 ]), its scope in this work is to calculate the coupled reaction equilibrium and LLE of the two investigated esterification systems. Thus, only systems containing four molecular (i.e., non-charged) components and described by one key reaction are considered.…”
Section: Algorithmic Approachmentioning
confidence: 99%
“…In a consecutive publication, Bülow et al enhanced their framework by including a Bjerrum treatment to account for ion-pairing. A routine to calculate electrolyte multiphase equilibria on the basis of ePC-SAFT “advanced” including multiple distributed ions has been proposed by Ascani et al…”
Section: Introductionmentioning
confidence: 99%
“…In a consecutive publication, Bulow et al 19 enhanced their framework by including a Bjerrum treatment to account for ion-pairing. A routine to calculate electrolyte multiphase equilibria on the basis of ePC-SAFT "advanced" including multiple distributed ions has been proposed by Ascani et al 20 In this work, we investigate the effect of the different cations of the sulfuric components on the LLE. LLE measurements are carried out in a temperature range between 293 and 333 K for the binary system H Motivated by prior work of our group, infrared (IR) spectroscopy is used to acquire multivariate data of the aqueous and organic phases.…”
Section: ■ Introductionmentioning
confidence: 99%
“…It is important to note that no binary interaction parameters were fitted for pairs that involve ionic species; such k ij values were all set to zero according to experiences from previous publications. 16,26 Most importantly, no parameters were fitted to the experimental pH values considered in this work. The input data were the pK a values and dielectric constants (Tables S4 and S5 in ESI †).…”
mentioning
confidence: 99%