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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60076658:12310/17:43895595

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10606 - Microbiology

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

121

Číslo periodika v rámci svazku

29

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

16

Strana od-do

15493-15508

Kód UT WoS článku

000406726200002

EID výsledku v databázi Scopus

2-s2.0-85026525966