Effect of Nitrogen Doping on Glass Transition and Electrical Conductivity of [EMIM][PF6] Ionic Liquid Encapsulated in a Zigzag Carbon Nanotube

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388971%3A_____%2F17%3A00479823" target="_blank" >RIV/61388971:_____/17:00479823 - isvavai.cz</a>

Alternative codes found

RIV/60076658:12310/17:43895595

Result on the web

<a href="http://dx.doi.org/10.1021/acs.jpcc.7b00911" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.7b00911</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.7b00911" target="_blank" >10.1021/acs.jpcc.7b00911</a>

Result language

angličtina

Original language name

Effect of Nitrogen Doping on Glass Transition and Electrical Conductivity of [EMIM][PF6] Ionic Liquid Encapsulated in a Zigzag Carbon Nanotube

Original language description

Molecular level understanding of the properties of ionic liquids inside nanopores is needed in order to use ionic liquids for many applications such as electrolytes for energy storage in electric double-layer capacitors and dye-sensitized solar cells for conversion of solar energy. In this study, classical molecular dynamics (MD) simulations have been performed to investigate the radial distribution, glass transition, ionic transfer number, and electrical conductivity of the ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate [EMIM][PF6] ionic liquid encapsulated in carbon nanotube (CNT). The effect of nitrogen as a doping element in CNT on these properties of [EMIM][PF6] was also investigated by MD simulation, and the configurational entropy of [EMIM][PF6] encapsulated in CNT was calculated in absence and presence of nitrogen: as a doping element. The configurational entropy of [EMIM][PF6] encapsulated in CNT is nonmonotonic versus temperature in both the presence absence of nitrogen doping. The glass transition of [EMIM][PF6] encapsulated in CNT is shifted to high temperature with doped nitrogen. The Green-Kubo formalism was used to calculate the ionic transfer number of [EMIM][PF6] encapsulated in CNT. Ionic transfer numbers show a maximum peak for cation transfer and a minimum peak for anion transfer with temperature. Electrical conductivity of [EMIM][PF6] encapsulated in CNT decreases with increasing temperature in, the presence of doped nitrogen and increases in absence of nitrogen. The cationic conductivity also increases with temperature in the presence vs absence of nitrogen doping. The MD findings for electrical conductivity and glass transition with temperature are in good agreement with available experimental data. The MD data shed new light on the effect of nitrogen doping on the mechanism of ion transfer.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10606 - Microbiology

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Volume of the periodical

121

Issue of the periodical within the volume

29

Country of publishing house

US - UNITED STATES

Number of pages

16

Pages from-to

15493-15508

UT code for WoS article

000406726200002

EID of the result in the Scopus database

2-s2.0-85026525966