Surfactant modeling using classical density functional theory and a group contribution PC-SAFT approach
Models for surfactants need to incorporate the amphiphilic character of the molecules to
describe key properties such as the adsorption at interfaces and the reduction of interfacial …
describe key properties such as the adsorption at interfaces and the reduction of interfacial …
[HTML][HTML] Modelling sorption thermodynamics and mass transport of n-hexane in a propylene-ethylene elastomer
Optimization of post polymerization processes of polyolefin elastomers (POE) involving
solvents is of considerable industrial interest. To this aim, experimental determination and …
solvents is of considerable industrial interest. To this aim, experimental determination and …
A residual entropy scaling approach for viscosity based on the GERG-2008 equation of state
J Mairhofer - Industrial & Engineering Chemistry Research, 2021 - ACS Publications
A simple model for viscosity based on residual entropy scaling is proposed in this study. The
thermodynamic model applied to calculate residual entropy is the Groupe Européen de …
thermodynamic model applied to calculate residual entropy is the Groupe Européen de …
Influence of excipients on thermodynamic phase behavior of pharmaceutical/solvent systems: Molecular thermodynamic model prediction
Q Chen, Y Ji, K Ge - Chemical Engineering Science, 2021 - Elsevier
In this work, the influence of polymeric excipients (PEG6000, PEG400, PVPK25, and
HPMCE3) on thermodynamic phase behavior of active pharmaceutical ingredients …
HPMCE3) on thermodynamic phase behavior of active pharmaceutical ingredients …
Effect of Lewis acid-base complexes between CO2 and alkanols on phase behavior at high pressure
BH Park, HY Shin, BS Lee - Journal of CO2 Utilization, 2021 - Elsevier
Due to the electropositivity of the carbon atom in CO 2 which results from its lower electron
density compared to that of the oxygen atom, CO 2 molecules can act either as proton …
density compared to that of the oxygen atom, CO 2 molecules can act either as proton …
Improving the SAFT-γ Mie equation of state to account for functional group interactions in a structural (s-SAFT-γ Mie) framework: Linear and branched alkanes
F Shaahmadi, RM Hurter, AJ Burger… - The Journal of Chemical …, 2021 - pubs.aip.org
The group contribution SAFT-γ Mie EoS is based on the statistical associating fluid theory for
fused heteronuclear molecules. While the chain term of the model has been modified to …
fused heteronuclear molecules. While the chain term of the model has been modified to …
Modeling Interfacial Properties with Spot-DGT-ePC-SAFT for Binary Mixtures Including Ionic Liquid-Based Systems
Y Sun, X Lu, X Ji - Industrial & Engineering Chemistry Research, 2021 - ACS Publications
In this work, spot-density gradient theory (DGT), with an approximate density profile in the
vapor–liquid interfacial phase, was combined with ePC-soft-statistical associating fluid …
vapor–liquid interfacial phase, was combined with ePC-soft-statistical associating fluid …
Purification of chimeric amine dehydrogenase using a tailor-made aqueous two-phase system-A case study
M Wessner, B Bommarius, C Brandenbusch… - Journal of Molecular …, 2021 - Elsevier
Enzymes used as biocatalysts in evolving green processes have already reached industrial
competitiveness to classical chemical catalysts. After production of these enzymes, aqueous …
competitiveness to classical chemical catalysts. After production of these enzymes, aqueous …
Experimental data and thermodynamics modeling (PC-SAFT EoS) of the {CO2+ chloroform+ PHBV} system at high pressures
R Favareto, PCC de Araujo, ID Bezerra… - The Journal of …, 2021 - Elsevier
Herein, the influence of HV (hydroxyvalerate) addition (8.0 and 8.7 wt% HV) on the PHBV
(poly (3-hydroxybutyrate-co-3-hydroxyvalerate)) composition from the perspective of phase …
(poly (3-hydroxybutyrate-co-3-hydroxyvalerate)) composition from the perspective of phase …
Sorption thermodynamics of low molecular weight compounds in polymers
Abstract Knowledge of the thermodynamics of sorption of low molecular weight compounds
in rubbery and glassy polymers is of great relevance to understanding the physics and …
in rubbery and glassy polymers is of great relevance to understanding the physics and …