Zobrazeno 1 - 10 of 129 pro vyhledávání: '"Alexey V. Lyulin"'
2
Molecular-Dynamics Modeling of Nafion Membranes
Autor: Soumyadipta Sengupta, Rakesh Pant, Arun Venkatnathan, Alexey V. Lyulin
Publikováno v: Macromolecular Symposia, 405(1):2100212. Wiley-VCH Verlag
The Nafion is a commonly used polyelectrolyte membrane (PEM) in fuel cells and flow batteries. Nanocomposites of Nafion are used to enhance temperature resistance and proton conductivity. The molecular-dynamics simulation results are reported for Naf
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55c7b10b7409d79b9c6b56e51e92203e
https://research.tue.nl/en/publications/11ae3e31-1e6f-4fdb-bebc-685ce81a8f5e
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3
Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics
Autor: Ahmadreza Rahbari, Remco Hartkamp, Othonas A. Moultos, Albert Bos, Leo J. P. van den Broeke, Mahinder Ramdin, David Dubbeldam, Alexey V. Lyulin, Thijs J. H. Vlugt
Publikováno v: Journal of Physical Chemistry C, 126(18), 8121-8133. American Chemical Society
Journal of Physical Chemistry C, 126(18). American Chemical Society
The Journal of Physical Chemistry C, 126(18)
One of the important parameters in water management of proton exchange membranes is the electro-osmotic drag (EOD) coefficient of water. The value of the EOD coefficient is difficult to justify, and available literature data on this for Nafion membra
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d3d5a76aa9520e1ae755f18c1a3adc8
https://hdl.handle.net/11245.1/c1aaae98-6889-4918-ac76-f823a28a01bb
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4
Unveiling the mechanism of the location of the grafted nanoparticles in a lamellar-forming block copolymer
Autor: Haixiao Wan, Liqun Zhang, Emily Jia Li Tsen, Alexey V. Lyulin, Ke Gao, Jun Liu
Publikováno v: Langmuir, 36(1), 194-203. American Chemical Society
Through coarse-grained molecular-dynamic simulation of polymer-grafted nanoparticles in a lamellar forming diblock copolymer (BCP), we systematically study the effects of the grafting density (Ng), the compatibility between the grafted chains and the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e82495a49ba7ff38027c2fd8283d99a9
https://research.tue.nl/en/publications/94571ae0-3f13-4366-8faf-4a990bb43ed3
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5
Molecular modelling of structure and dynamics of nafion protonation states
Autor: Soumyadipta Sengupta, Alexey V. Lyulin
Publikováno v: Journal of Physical Chemistry B, 123(31), 6882-6891. American Chemical Society
The Journal of Physical Chemistry. B
We present the results of the atomistic molecular dynamics modeling of different protonation states of Nafion at varying hydration levels. Previous experiments have shown that the degree of deprotonation (DDP) of the sulfonic acid groups in a Nafion
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98ec52784205495f2b85f6df8a0c4191
http://www.scopus.com/inward/record.url?scp=85070535992&partnerID=8YFLogxK
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6
Tailoring the mechanical properties of polymer nanocomposites via interfacial engineering
Autor: Yangyang Gao, Jianxiang Shen, Naishen Gao, Guanyi Hou, Liqun Zhang, Alexey V. Lyulin, Jun Liu
Publikováno v: Physical Chemistry Chemical Physics, 21(34), 18714-18726. Royal Society of Chemistry
The improvement of mechanical properties of polymer nanocomposites (PNCs) has been studied for many years, with the main focus on the structure of the nanofillers. Much less effort has been devoted to unraveling the factors controlling the structure
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c70c99e8ecb83ef556fe63effd1ea573
https://doi.org/10.1039/c9cp02948f
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7
Glass-Transition Temperature of Cyclic Polystyrene: A Computational Study
Autor: Gerardo Mendoza, Arlette R. C. Baljon, Nikolay K. Balabaev, Alexey V. Lyulin
Publikováno v: Polymer Science-Series A, 63(3), 356-362. Maik Nauka-Interperiodica Publishing
Molecular-dynamics simulations are employed to study the glass transition of cyclic polystyrene melts. Gibbs and DiMarzio’s theory predict an increase in glass transition temperature, Tg upon lowering the length of cyclic polymer chains, which is o
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27139f1915dea76c9c77799e291b00f6
https://research.tue.nl/nl/publications/8df043dd-ede5-4fec-8010-a679d89a0297
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8
Effect of Annealing on Structure and Diffusion in Hydrated Nafion Membranes
Autor: Soumyadipta Sengupta, Arun Venkatnathan, Pavel V. Komarov, Anna Varughese, Alexey V. Lyulin
Publikováno v: ACS Applied Polymer Materials, 2(11), 5058-5066. American Chemical Society
The annealing of polymer electrolyte membranes is known to affect the membrane structure and proton conductivity. The observed changes depend drastically upon the annealing temperatures and cooling rates. In this study, we have performed a fully atom
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9db843780cf13f88cb1fc2645ef2f58a
https://research.tue.nl/nl/publications/8c8faeb3-fe5d-45b7-a178-5705eda998b3
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9
Dissipative Particle Dynamics Modeling of Polyelectrolyte Membrane–Water Interfaces
Autor: Soumyadipta Sengupta, Alexey V. Lyulin
Publikováno v: Polymers
Volume 12
Issue 4
Polymers, 12(4):907. Multidisciplinary Digital Publishing Institute (MDPI)
Polymers, Vol 12, Iss 907, p 907 (2020)
Previous experiments of water vapor penetration into polyelectrolyte membrane (PEM) thin films have indicated the influence of the water concentration gradient and polymer chemistry on the interface evolution, which will eventually affect the efficie
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10
Charge delocalization effects on Nafion structure and water /proton dynamics in hydrated environments
Autor: Arun Venkatnathan, Alexey V. Lyulin, Soumyadipta Sengupta, Rakesh Pant
Publikováno v: Fluid Phase Equilibria, 504:112340. Elsevier
In this work, using molecular dynamics simulations, we examine the effect of atomic charge delocalization on the pendant side chain of Nafion membrane on the structural and dynamical properties in various hydrated environments. The sulfur-sulfur radi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb1cba71af049b5b541081ee1a9bc3ec
https://research.tue.nl/nl/publications/00f2eb10-b815-4953-990b-8e7ff0afc712
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