Effect of Water Cluster Structure on Proton Transport in Proton-Exchange Membranes Using Reactive Molecular Dynamics Simulations

2016 ◽  
Vol 75 (14) ◽  
pp. 631-636
Author(s):  
T. Mabuchi ◽  
T. Tokumasu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Cluster ◽  
Proton Transport ◽  
Cluster Structure ◽  
Proton Exchange Membranes ◽  
Proton Exchange ◽  
Reactive Molecular Dynamics ◽  
Effect Of Water ◽  
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.

ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets

2021 ◽  
Author(s):  
Akarsh Verma ◽  
Weiwei Zhang ◽  
Adri C. T. van Duin
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Hexagonal Boron Nitride ◽  
Water Molecules ◽  
Reactive Force ◽  
Reactive Molecular Dynamics ◽  
Effect Of Water ◽  
Dynamics Simulations

In this work, the authors have developed a reactive force field (ReaxFF) and performed molecular dynamics simulations to investigate the effect of water molecules on the interfacial interactions with vacancy defective hexagonal boron nitride (h-BN) nanosheets.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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