[HTML][HTML] Molecular modeling investigations of sorption and diffusion of small molecules in Glassy polymers
N Vergadou, DN Theodorou - Membranes, 2019 - mdpi.com
With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …
gas separations and water purification, to biomedical engineering and packaging, glassy …
[HTML][HTML] Modelling sorption and transport of gases in polymeric membranes across different scales: a review
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 …
sorption and transport in polymeric materials, with a special eye on industrial applications …
CHARMM-GUI polymer builder for modeling and simulation of synthetic polymers
Molecular modeling and simulations are invaluable tools for polymer science and
engineering, which predict physicochemical properties of polymers and provide molecular …
engineering, which predict physicochemical properties of polymers and provide molecular …
The evolution of hydrogen bond network in nafion via molecular dynamics simulation
The hydrogen bond network (HBN) is of primary importance to the proton transport in Nafion.
However, the evolution of the HBN in Nafion with water content and the underlying …
However, the evolution of the HBN in Nafion with water content and the underlying …
Effect of cations (Na+, Co2+, Fe3+) contamination in Nafion membrane: A molecular simulations study
R Cui, Z Zhang, Y Wang, F Liu, H Wang, C Bi… - International Journal of …, 2024 - Elsevier
The cation contamination is an important reason for the degradation of performance and
durability of Nafion membrane, but the contamination mechanism for cations with different …
durability of Nafion membrane, but the contamination mechanism for cations with different …
Integrating machine learning in the coarse-grained molecular simulation of polymers
E Ricci, N Vergadou - The Journal of Physical Chemistry B, 2023 - ACS Publications
Machine learning (ML) is having an increasing impact on the physical sciences,
engineering, and technology and its integration into molecular simulation frameworks holds …
engineering, and technology and its integration into molecular simulation frameworks holds …
Coarse-grained modeling of ion-containing polymers
Ion-containing polymers have continued to be an important research focus for several
decades due to their use as an electrolyte in energy storage and conversion devices …
decades due to their use as an electrolyte in energy storage and conversion devices …
Coarse-grained molecular dynamics simulation of perfluorosulfonic acid polymer in water–ethanol mixtures
The aggregation behavior of perfluorosulfonic acid (PFSA) ionomers in a solvent is crucial
for the fabrication of catalyst inks for fuel cell applications. In this study, we extended a …
for the fabrication of catalyst inks for fuel cell applications. In this study, we extended a …
[HTML][HTML] Sensitivity of pair statistics on pair potentials in many-body systems
H Wang, FH Stillinger, S Torquato - The Journal of Chemical Physics, 2020 - pubs.aip.org
We study the sensitivity and practicality of Henderson's theorem in classical statistical
mechanics, which states that the pair potential v (r) that gives rise to a given pair correlation …
mechanics, which states that the pair potential v (r) that gives rise to a given pair correlation …
Hydrogen permeation in hydrated perfluorosulfonic acid polymer membranes: effect of polymer crystallinity and equivalent weight
K Takeuchi, AT Kuo, T Hirai, T Miyajima… - The Journal of …, 2019 - ACS Publications
Gas permeation through proton exchange membranes affects a fuel cell's electrochemical
performance. To understand the gas permeation mechanism, gas permeability and wide …
performance. To understand the gas permeation mechanism, gas permeability and wide …