Hydrogen Bonding and Vaporization Thermodynamics in Hexafluoroisopropanol-Acetone and -Methanol Mixtures. A Joined Cluster Analysis and Molecular Dynamic Study.
enthalpy of vaporization
hexafluoroisopropanol
mixtures
molecular dynamics simulations
quantum cluster equilibrium
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
05 01 2022
05 01 2022
Historique:
revised:
28
09
2021
received:
24
08
2021
pubmed:
12
10
2021
medline:
22
1
2022
entrez:
11
10
2021
Statut:
ppublish
Résumé
Binary mixtures of hexafluoroisopropanol with either methanol or acetone are analyzed via classical molecular dynamics simulations and quantum cluster equilibrium calculations. In particular, their populations and thermodynamic properties are investigated with the binary quantum cluster equilibrium method, using our in-house code Peacemaker 2.8, upgraded with temperature-dependent parameters. A novel approach, where the final density from classical molecular dynamics, has been used to generate the necessary reference isobars. The hydrogen bond network in both type of mixtures at molar fraction of hexafluoroisopropanol of 0.2, 0.5, and 0.8 respectively is investigated via the molecular dynamics trajectories and the cluster results. In particular, the populations show that mixed clusters are preferred in both systems even at 0.2 molar fractions of hexafluoroisopropanol. Enthalpies and entropies of vaporization are calculated for the neat and mixed systems and found to be in good agreement with experimental values.
Identifiants
pubmed: 34632686
doi: 10.1002/cphc.202100620
pmc: PMC9298724
doi:
Substances chimiques
Hydrocarbons, Fluorinated
0
Propanols
0
Acetone
1364PS73AF
hexafluoroisopropanol
3D632GYQ50
Methanol
Y4S76JWI15
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202100620Subventions
Organisme : European Union's EU Framework Programme for Research and Innovation Horizon 2020
ID : 721385
Organisme : European Union's EU Framework Programme for Research and Innovation Horizon 2020
ID : 406232243
Informations de copyright
© 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
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