Nucleation and Growth of Cavities in Hydrated Nafion Membranes under Tensile Strain: A Molecular Dynamics Study

2019 ◽  
Vol 123 (47) ◽  
pp. 28958-28968 ◽  
Author(s):  
William Gonçalves ◽  
Takuya Mabuchi ◽  
Takashi Tokumasu
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strain ◽  
Nucleation And Growth ◽  
Nafion Membranes

scholarly journals Molecular Dynamics Simulations of Crystal Nucleation near Interfaces in Incompatible Polymer Blends

Polymers ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 347
Author(s):  
Wenlin Zhang ◽  
Lingyi Zou
Keyword(s):  
Molecular Dynamics ◽  
Polymer Blends ◽  
Md Simulations ◽  
Nucleation And Growth ◽  
Crystal Nucleation ◽  
Crystalline Order ◽  
Mobile Species ◽  
Deep Supercooling ◽  
Crystallizable Polymer ◽  
Dynamics Simulations

We apply molecular dynamics (MD) simulations to investigate crystal nucleation in incompatible polymer blends under deep supercooling conditions. Simulations of isothermal nucleation are performed for phase-separated blends with different degrees of incompatibility. In weakly segregated blends, slow and incompatible chains in crystallizable polymer domains can significantly hinder the crystal nucleation and growth. When a crystallizable polymer is blended with a more mobile species in interfacial regions, enhanced molecular mobility leads to the fast growth of crystalline order. However, the incubation time remains the same as that in pure samples. By inducing anisotropic alignment near the interfaces of strongly segregated blends, phase separation also promotes crystalline order to grow near interfaces between different polymer domains.

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

2009 ◽  
Vol 311 (16) ◽  
pp. 4034-4043 ◽  
Author(s):  
Neyda Baguer ◽  
Violeta Georgieva ◽  
Lazaro Calderin ◽  
Ilian T. Todorov ◽  
Sake Van Gils ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Zno Thin Films ◽  
Dynamics Simulations

Investigation of Water Structure in Nafion Membranes by Infrared Spectroscopy and Molecular Dynamics Simulation

2009 ◽  
Vol 113 (3) ◽  
pp. 632-639 ◽  
Author(s):  
Detlef W. M. Hofmann ◽  
Liudmila Kuleshova ◽  
Bruno D’Aguanno ◽  
Vito Di Noto ◽  
Enrico Negro ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Molecular Dynamics Simulation ◽  
Water Structure ◽  
Dynamics Simulation ◽  
Nafion Membranes
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