NDLI: Molecular dynamics simulation of hydrated Nafion with a reactive force field for water

Content Provider	Springer Nature Link
Author	Hofmann, Detlef W. M. Kuleshova, Liudmila D’Aguan, Bru
Copyright Year	2007
Abstract	We apply a newly parameterized central force field to highlight the problem of proton transport in fuel cell membranes and show that central force fields are potential candidates to describe chemical reactions on a classical level. After a short sketch of the parameterization of the force field, we validate the obtained force field for several properties of water. The experimental and simulated radial distribution functions are reproduced very accurately as a consequence of the applied parameterization procedure. Further properties, geometry, coordination, diffusion coefficient and density, are simulated adequately for our purposes. Afterwards we use the new force field for the molecular dynamics simulation of a swollen polyelectrolyte membrane similar to the widespread Nafion 117. We investigate the equilibrated structures, proton transfer, lifetimes of hydronium ions, the diffusion coefficients, and the conductivity in dependence of water content. In a short movie we demonstrate the ability of the obtained force field to describe the bond breaking/formation, and conclude that this force field can be considered as a kind of a reactive force field. The investigations of the lifetimes of hydronium ions give us the information about the kinetics of the proton transfer in a membrane with low water content. We found the evidence for the second order reaction. Finally, we demonstrate that the model is simple enough to handle the large systems sufficient to calculate the conductivity from molecular dynamics simulations. The detailed analysis of the conductivity reveals the importance of the collective moving of hydronium ions in membrane, which might give an interesting encouragement for further development of membranes. Figure: The structure of water in one pore of the highly hydrated Nafion membranes. Figure The structure of water in one of pore of the highly hydrated Nafion membrane
Starting Page	225
Ending Page	235
Page Count	11
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	14
Issue Number	3
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2008-01-18
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Molecular dynamics Nafion Radial distribution function Reactive force field Water Computer Application in Life Sciences Life Sciences Health Informatics Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

A force field for dynamic Cu-BTC metal-organic framework

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development

Simulation on the structure of pig liver esterase

Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium

Automated conformational energy fitting for force-field development

Molecular dynamics simulation of drug uptake by polymer

Molecular dynamics studies of the Nafion®, Dow® and Aciplex® fuel-cell polymer membrane systems

A radial-distribution-function approach for predicting rodent carcinogenicity

Molecular dynamics simulation of hydrated Nafion with a reactive force field for water

Similar Documents

A force field for dynamic Cu-BTC metal-organic framework

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development

Simulation on the structure of pig liver esterase

Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium

Automated conformational energy fitting for force-field development

Molecular dynamics simulation of drug uptake by polymer

Molecular dynamics studies of the Nafion®, Dow® and Aciplex® fuel-cell polymer membrane systems

A radial-distribution-function approach for predicting rodent carcinogenicity

Molecular dynamics simulation of hydrated Nafion with a reactive force field for water