scholarly journals Molecular Dynamics Simulations of Proton Transport in Proton Exchange Membranes Based on Acid-Base Complexes

10.5772/36194 ◽  
2012 ◽  
Author(s):  
Liuming Yan ◽  
Liqing Xie
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Proton Transport ◽  
Proton Exchange Membranes ◽  
Proton Exchange ◽  
Acid Base ◽  
Dynamics Simulations

Maleimide: a potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (98) ◽  
pp. 80220-80227 ◽  
Author(s):  
Xuejiao Li ◽  
Liuming Yan ◽  
Baohua Yue
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Building Block ◽  
Proton Transport ◽  
Proton Exchange Membranes ◽  
Proton Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Ab initio molecular dynamics (AIMD) simulations are applied to the study of proton transport in solid state maleimide.

scholarly journals Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes

2013 ◽  
Vol 117 (16) ◽  
pp. 8079-8091 ◽  
Author(s):  
Ying-Lung Steve Tse ◽  
Andrew M. Herring ◽  
Kwiseon Kim ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Proton Transport ◽  
Perfluorosulfonic Acid ◽  
Perfluorosulfonic Acid Membranes ◽  
Dynamics Simulations

Influence of the Temperature on the Proton Transport in Poly(styrene-co-divinylbenzene) Membranes from Molecular Dynamics Simulations

2014 ◽  
Vol 118 (31) ◽  
pp. 17643-17654 ◽  
Author(s):  
Esther Córdova-Mateo ◽  
Oscar Bertran ◽  
Carlos Alemán
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Proton Transport ◽  
Dynamics Simulations
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