A Quantum Cluster Equilibrium Theory for Multi-Component Liquids
A Quantum Cluster Equilibrium Theory for Multi-Component Liquids
Main article (668KB)Datum der Veröffentlichung
19.02.2024Metadaten
Zur Langanzeige
Zitierbarer Link (Handle URI) 
https://hdl.handle.net/20.500.11811/12871
Inhalt
In this work, we present a new theory to treat multi-component liquids based on quantum-chemically calculated clusters. The starting point is the binary quantum cluster equilibrium theory that is able to treat binary systems. The theory provides one equation with two unknowns. In order to obtain another linearly independent equation, conservation of mass is used. However, increasing the amount of components leads to more unknowns and this requires linearly independent equations. We address this challenge by introducing a generalization of the conservation of arbitrary quantities, accompanied by a comprehensive mathematical proof. Furthermore, a case study for the application of the new theory to ternary mixtures of chloroform, methanol and water is presented. Calculated enthalpies of vaporization for the whole composition range are given, and populations or weights of the different clusters are visualized.
Schlagwörter
Computational Chemistry, Quantum Chemistry, Statistical Mechanics, Solvent Chemistry
Klassifikation (DDC)
540 ChemieErschienen in
Journal of Chemical Theory and Computation, 2024, 20, 5, S. 1838-1846Erstpublikation
https://doi.org/10.1021/acs.jctc.3c00799Frömbgen, Tom; Drysch, Katrin; Zaby, Paul; Dölz, Jürgen; Ingenmey, Johannes; Kirchner, Barbara: A Quantum Cluster Equilibrium Theory for Multi-Component Liquids. In: Journal of Chemical Theory and Computation. 2024, 20, 5, 1838-1846.
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/12871
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/12871
@article{handle:20.500.11811/12871,
author = {{Tom Frömbgen} and {Katrin Drysch} and {Paul Zaby} and {Jürgen Dölz} and {Johannes Ingenmey} and {Barbara Kirchner}},
title = {A Quantum Cluster Equilibrium Theory for Multi-Component Liquids},
year = 2024,
month = feb,
journal = {Journal of Chemical Theory and Computation},
volume = 2024,
number = 20, 5,
pages = 1838--1846,
note = {In this work, we present a new theory to treat multi-component liquids based on quantum-chemically calculated clusters. The starting point is the binary quantum cluster equilibrium theory that is able to treat binary systems. The theory provides one equation with two unknowns. In order to obtain another linearly independent equation, conservation of mass is used. However, increasing the amount of components leads to more unknowns and this requires linearly independent equations. We address this challenge by introducing a generalization of the conservation of arbitrary quantities, accompanied by a comprehensive mathematical proof. Furthermore, a case study for the application of the new theory to ternary mixtures of chloroform, methanol and water is presented. Calculated enthalpies of vaporization for the whole composition range are given, and populations or weights of the different clusters are visualized.},
url = {https://hdl.handle.net/20.500.11811/12871}
}
author = {{Tom Frömbgen} and {Katrin Drysch} and {Paul Zaby} and {Jürgen Dölz} and {Johannes Ingenmey} and {Barbara Kirchner}},
title = {A Quantum Cluster Equilibrium Theory for Multi-Component Liquids},
year = 2024,
month = feb,
journal = {Journal of Chemical Theory and Computation},
volume = 2024,
number = 20, 5,
pages = 1838--1846,
note = {In this work, we present a new theory to treat multi-component liquids based on quantum-chemically calculated clusters. The starting point is the binary quantum cluster equilibrium theory that is able to treat binary systems. The theory provides one equation with two unknowns. In order to obtain another linearly independent equation, conservation of mass is used. However, increasing the amount of components leads to more unknowns and this requires linearly independent equations. We address this challenge by introducing a generalization of the conservation of arbitrary quantities, accompanied by a comprehensive mathematical proof. Furthermore, a case study for the application of the new theory to ternary mixtures of chloroform, methanol and water is presented. Calculated enthalpies of vaporization for the whole composition range are given, and populations or weights of the different clusters are visualized.},
url = {https://hdl.handle.net/20.500.11811/12871}
}
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