Surfactant modeling using classical density functional theory and a group contribution PC-SAFT approach

P Rehner, B Bursik, J Gross - Industrial & Engineering Chemistry …, 2021 - ACS Publications
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 …

[HTML][HTML] Modelling sorption thermodynamics and mass transport of n-hexane in a propylene-ethylene elastomer

D Tammaro, L Lombardi, G Scherillo, E Di Maio… - Polymers, 2021 - mdpi.com
Optimization of post polymerization processes of polyolefin elastomers (POE) involving
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 …

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 …

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 …

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 …

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 …

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 …

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 …

Sorption thermodynamics of low molecular weight compounds in polymers

E Di Maio, S Iannace, G Mensitieri - Supercritical Fluid Science and …, 2021 - Elsevier
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 …