Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory

2021 ◽  
Vol 155 (10) ◽  
pp. 104101
Author(s):  
Paul Zaby ◽  
Johannes Ingenmey ◽  
Barbara Kirchner ◽  
Stefan Grimme ◽  
Sebastian Ehlert
Keyword(s):  
Partition Function ◽  
Equilibrium Theory ◽  
Quantum Cluster ◽  
Enthalpy And Entropy ◽  
Entropy Of Vaporization

Quantum Cluster Equilibrium Theory of Liquids:  Temperature Dependence of Hydrogen Bonding in LiquidN-Methylacetamide Studied by IR Spectra

1998 ◽  
Vol 102 (46) ◽  
pp. 9312-9318 ◽  
Author(s):  
R. Ludwig ◽  
O. Reis ◽  
R. Winter ◽  
F. Weinhold ◽  
T. C. Farrar
Keyword(s):  
Hydrogen Bonding ◽  
Ir Spectra ◽  
Temperature Dependence ◽  
Equilibrium Theory ◽  
Theory Of Liquids ◽  
Quantum Cluster

Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory

2018 ◽  
Vol 148 (19) ◽  
pp. 193822 ◽  
Author(s):  
Johannes Ingenmey ◽  
Michael von Domaros ◽  
Eva Perlt ◽  
Sergey P. Verevkin ◽  
Barbara Kirchner
Keyword(s):  
Ionic Liquids ◽  
Equilibrium Theory ◽  
Protic Ionic Liquids ◽  
Quantum Cluster

Quantum cluster equilibrium theory treatment of hydrogen-bonded liquids: water, methanol and ethanol

2003 ◽  
Vol 101 (10) ◽  
pp. 1413-1421 ◽  
Author(s):  
PIOTR BOROWSKI ◽  
JUSTYNA JARONIEC ◽  
TOMASZ JANOWSKI ◽  
KRZYSZTOF WOLIŃSKI
Keyword(s):  
Equilibrium Theory ◽  
Quantum Cluster ◽  
Hydrogen Bonded

Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ethanol

1999 ◽  
Vol 97 (4) ◽  
pp. 465-477 ◽  
Author(s):  
R. LUDWIG ◽  
F. WEINHOLD ◽  
T. C. FARRAR
Keyword(s):  
Molecular Clusters ◽  
Equilibrium Theory ◽  
Theory Of Liquids ◽  
Quantum Cluster

Binary systems from quantum cluster equilibrium theory

2011 ◽  
Vol 135 (19) ◽  
pp. 194113 ◽  
Author(s):  
Marc Brüssel ◽  
Eva Perlt ◽  
Sebastian B. C. Lehmann ◽  
Michael von Domaros ◽  
Barbara Kirchner
Keyword(s):  
Binary Systems ◽  
Equilibrium Theory ◽  
Quantum Cluster

Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ethanol

1999 ◽  
Vol 97 (4) ◽  
pp. 465-477 ◽  
Author(s):  
R. LUDWIG, F. WEINHOLD, T. C. FARRAR
Keyword(s):  
Molecular Clusters ◽  
Equilibrium Theory ◽  
Theory Of Liquids ◽  
Quantum Cluster

Critical Properties of Isobaric Processes of Lennard-Jones Gases

2005 ◽  
Vol 60 (1-2) ◽  
pp. 23-28
Author(s):  
Akira Matsumoto
Keyword(s):  
Heat Capacity ◽  
Free Energy ◽  
Partition Function ◽  
Critical Point ◽  
Gibbs Free Energy ◽  
Canonical Ensemble ◽  
Thermodynamic Quantities ◽  
Lennard Jones ◽  
The Laplace Transform ◽  
Enthalpy And Entropy

The thermodynamic quantities of Lennard-Jones gases, evaluated till the fourth virial coefficient, are investigated for an isobaric process. A partition function in the T-P grand canonical ensemble Y(T,P,N) may be defined by the Laplace transform of the partition function Z(T,V,N) in the canonical ensemble. The Gibbs free energy is related with Y(T,P,N) by the Legendre transformation G(T,P,N) = −kT logY(T,P,N). The volume, enthalpy, entropy, and heat capacity are analytically expressed as functions of the intensive variables temperature and pressure. Some critical thermodynamic quantities for Xe are calculated and drawn. At the critical point the heat capacity diverges to infinity, while the Gibbs free energy, volume, enthalpy, and entropy are continuous. This suggests that a second-order phase transition may occur at the critical point.

Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory

2011 ◽  
Vol 7 (4) ◽  
pp. 868-875 ◽  
Author(s):  
Christian Spickermann ◽  
Eva Perlt ◽  
Michael von Domaros ◽  
Martin Roatsch ◽  
Joachim Friedrich ◽  
...  
Keyword(s):  
Hydrogen Fluoride ◽  
Condensed Phase ◽  
Liquid Hydrogen ◽  
Equilibrium Theory ◽  
Coupled Cluster ◽  
Quantum Cluster
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