Group-contribution SAFT equations of state: a review

F Shaahmadi, SAM Smith, CE Schwarz, AJ Burger… - Fluid Phase …, 2023 - Elsevier
We present a review and thorough assessment of recent advances and applications of
group-contribution methods (GCMs) implemented in the Statistical Associating Fluid Theory …

Perfluorinated pollutants in water: Diffusion coefficient of perfluorosulfonic acids by molecular dynamics simulations

G Damião, P Morgado, P Silva, LFG Martins… - Fluid Phase …, 2023 - Elsevier
Intra-diffusion coefficients of five perfluorinated surfactants (PFAS)(perfluorobutanesulfonic
acid (PFBS), perfluorohexanesulfonic acid (PFHxS), perfluorodecanesulfonic acid (PFDS) …

Liquid mixtures involving hydrogenated and fluorinated alcohols: Thermodynamics, spectroscopy, and simulation

P Morgado, AR Garcia, LM Ilharco… - The Journal of …, 2016 - ACS Publications
This article reports a combined thermodynamic, spectroscopic, and computational study on
the interactions and structure of binary mixtures of hydrogenated and fluorinated substances …

Fluoride Ion in Alcohols: Isopropanol vs Hexafluoroisopropanol

N Yoneda, H Iyama, T Nagata, M Katahira… - The Journal of …, 2024 - ACS Publications
The utility of alcohol as a hydrogen bonding donor is considered a providential avenue for
moderating the high basicity and reactivity of the fluoride ion, typically used with large …

[HTML][HTML] Semi-empirical correlation of solid solute solubility in supercritical carbon dioxide: Comparative study and proposition of a novel density-based model

A Belghait, C Si-Moussa… - Comptes …, 2018 - comptes-rendus.academie-sciences …
Résumé A comprehensive data set on experimental solubility of 210 solid solutes in
supercritical CO 2 counting 5550 data points has been used for comparison of the …

Quantifying the effect of polar interactions on the behavior of binary mixtures: Phase, interfacial, and excess properties

III Alkhatib, LF Vega - The Journal of Chemical Physics, 2021 - pubs.aip.org
In this work, polar soft-Statistical Associating Fluid Theory (SAFT) was used in a systematic
manner to quantify the influence of polar interactions on the phase equilibria, interfacial, and …

[HTML][HTML] Nano-segregation in mixtures of hydrogenated and fluorinated alcohols: Using 129Xe NMR spectroscopy to measure local composition

TM Eusébio, P Silva, M Guedes, D Machacaz… - Journal of Molecular …, 2025 - Elsevier
Binary liquid mixtures of n-alkanols and 1H, 1H-perfluoroalcohols were investigated,
combining 129 Xe NMR spectroscopy, atomistic molecular dynamics (MD) simulations and …

Probing the organization of liquids using 129Xe NMR spectroscopy III: Linear hydrogenated and fluorinated alcohols

TM Eusébio, P Morgado, LFG Martins… - Journal of Molecular …, 2025 - Elsevier
The liquid organization of six alcohols (CH 3 (CH 2) n OH, n= 1, 2, 3, 5, 7, 9) and five
fluorinated alcohols (CF 3 (CF 2) n CH 2 OH, n= 1, 2, 3, 4, 5) was studied using 129 Xe as …

[HTML][HTML] Unusual interfacial behaviour of mixtures of 2, 2, 2-Trifluoroethanol with hydrogenated alcohols

J Justino, M Teixeira, D Machacaz, P Morgado… - Journal of Molecular …, 2024 - Elsevier
New experimental data is reported for the surface tension of mixtures of 2, 2, 2-
trifluoroethanol with three hydrogenated alcohols, namely ethanol, 1-propanol and 1 …

Perfluoropolyethers: development of an all-atom force field for molecular simulations and validation with new experimental vapor pressures and liquid densities

JE Black, GMC Silva, C Klein… - The Journal of …, 2017 - ACS Publications
A force field for perfluoropolyethers (PFPEs) based on the general optimized potentials for
liquid simulations all-atom (OPLS-AA) force field has been derived in conjunction with …