Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F09%3A00021845" target="_blank" >RIV/60461373:22340/09:00021845 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation

Original language description

Temperature dependence of viscosity of butyl-3-methylimidazolium hexafluorophosphate is investigated by non-equilibrium molecular dynamics simulations with cosine-modulated force in the temperature range from 360 to 480 K. It is shown that this method isable to correctly predict the shear viscosity. The simulation setting and choice of the force field are discussed in detail. The all-atom force field exhibits a bad convergence and the shear viscosity is overestimated, while the simple united atom modelpredicts the kinetics very well. The results are compared with the equilibrium molecular dynamics simulations. The relationship between the diffusion coefficient and viscosity is examined by means of the hydrodynamic radii calculated from the Stokes ­ Einstein equation and the solvation properties are discussed.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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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

2009

Confidentiality

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

Name of the periodical

MOLECULAR SIMULATION

ISSN

0892-7022

e-ISSN

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Volume of the periodical

35

Issue of the periodical within the volume

8

Country of publishing house

GB - UNITED KINGDOM

Number of pages

6

Pages from-to

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UT code for WoS article

000266247600008

EID of the result in the Scopus database

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