[HTML][HTML] Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning

S Hossain, A Kabedev, A Parrow… - European Journal of …, 2019 - Elsevier
In this review we will discuss how computational methods, and in particular classical
molecular dynamics simulations, can be used to calculate solubility of pharmaceutically …

Solubility and diffusivity of CO2 and N2 in polymers and polymer swelling, glass transition, melting, and crystallization at high pressure: A critical review and …

E Kiran, JA Sarver, JC Hassler - The Journal of Supercritical Fluids, 2022 - Elsevier
Literature data on the solubility and diffusivity of CO 2 and N 2, as well as swelling of
polymers in these fluids are reviewed along with experimental methods and modeling. The …

Modelling sorption and transport of gases in polymeric membranes across different scales: a review

E Ricci, M Minelli, MG De Angelis - Membranes, 2022 - mdpi.com
Professor Giulio C. Sarti has provided outstanding contributions to the modelling of fluid
sorption and transport in polymeric materials, with a special eye on industrial applications …

[HTML][HTML] Modelling solubility in semi-crystalline polymers: a critical comparative review

O Atiq, E Ricci, MG Baschetti, MG De Angelis - Fluid Phase Equilibria, 2022 - Elsevier
The prediction of gases and vapors solubility isotherms in semi-crystalline polymers is still
an unsolved problem of great technological relevance. This work provides an overview of …

Particle growth during the polymerization of olefins on supported catalysts. Part 2: current experimental understanding and modeling progresses on particle …

A Alizadeh, TFL McKenna - Macromolecular Reaction …, 2018 - Wiley Online Library
The morphology of the growing polymer particles is important in olefin polymerisation on
supported catalysts. It has a significant impact on the rate of mass and energy transport, and …

Solubility of gases and liquids in glassy polymers

MG De Angelis, GC Sarti - Annual review of chemical and …, 2011 - annualreviews.org
This review discusses a macroscopic thermodynamic procedure to calculate the solubility of
gases, vapors, and liquids in glassy polymers that is based on the general procedure …

[HTML][HTML] Gas sorption and diffusion in perfluoro (butenyl vinyl ether) based perfluoropolymeric membranes

MA El-Okazy, L Liu, MH Abdellah, E Goudeli… - Journal of Membrane …, 2022 - Elsevier
Amorphous glassy perfluoropolymers are characterized by high fractional free volume and
hydrocarbon phobicity which means that they perform at the upper bound for several gas …

Modeling and simulation of an industrial slurry-phase catalytic olefin polymerization reactor series

V Touloupides, V Kanellopoulos, P Pladis… - Chemical Engineering …, 2010 - Elsevier
In the present study, a comprehensive mathematical model is developed to simulate the
dynamic behaviour of an industrial slurry-phase olefin catalytic polymerization loop reactor …

An equation of state (EoS) based model for the fluid solubility in semicrystalline polymers

M Minelli, MG De Angelis - Fluid Phase Equilibria, 2014 - Elsevier
It is well known that semicrystalline polymers absorb lower amounts of fluid than the
corresponding wholly amorphous polymers. This behavior is due primarily to the fact that the …

Modeling solubilities of subcritical and supercritical fluids in polymers with cubic and non-cubic equations of state

Z Chen, K Cao, Z Yao, Z Huang - The Journal of Supercritical Fluids, 2009 - Elsevier
The original statistical associating fluid theory (CK-SAFT), Perturbed-Chain SAFT (PC-
SAFT), Sanchez–Lacombe (SL) and Sako–Wu–Prausnitz (SWP) equations of state (EoS) …