On structural features of fullerene C60 dissolved in carbon disulfide: Complementary study by small-angle neutron scattering and molecular dynamic simulations

M. V. Avdeev, T. V. Tropin, I. A. Bodnarchuk, S. P. Yaradaikin, L. Rosta, V. L. Aksenov, L. A. Bulavin

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The parameters of fullerene C60 dissolved in carbon disulfide CS2 are analyzed by small-angle neutron scattering (SANS) in a wide interval of momentum transfer. To exclude the influence of nonequilibrium conditions, the solutions are prepared without applying shaking, stirring or ultrasound. No indication of the equilibrium cluster state of C60 (with the cluster size below 60 nm) in the final solutions is revealed. Molecular dynamic simulations are complementary used to find out the partial volume of C60 in CS2 and the scattering contribution of the solvent organization at the interface with the fullerene molecule, which is shown to be small. Among several approaches for describing SANS data the preference is given to the model, which takes into account the presence of stable C60 dimers (comprising 10% of the total particle number density) in the solution.

Original languageEnglish
Article number164515
JournalThe Journal of Chemical Physics
Volume132
Issue number16
DOIs
Publication statusPublished - Apr 28 2010

Fingerprint

Carbon Disulfide
carbon disulfide
Neutron scattering
fullerenes
Molecular dynamics
neutron scattering
molecular dynamics
Computer simulation
Fullerenes
nonequilibrium conditions
Momentum transfer
simulation
shaking
stirring
Dimers
momentum transfer
indication
Ultrasonics
dimers
Scattering

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

On structural features of fullerene C60 dissolved in carbon disulfide : Complementary study by small-angle neutron scattering and molecular dynamic simulations. / Avdeev, M. V.; Tropin, T. V.; Bodnarchuk, I. A.; Yaradaikin, S. P.; Rosta, L.; Aksenov, V. L.; Bulavin, L. A.

In: The Journal of Chemical Physics, Vol. 132, No. 16, 164515, 28.04.2010.

Research output: Contribution to journalArticle

@article{72066a98e8e64b0e88904688e2d7d36e,
title = "On structural features of fullerene C60 dissolved in carbon disulfide: Complementary study by small-angle neutron scattering and molecular dynamic simulations",
abstract = "The parameters of fullerene C60 dissolved in carbon disulfide CS2 are analyzed by small-angle neutron scattering (SANS) in a wide interval of momentum transfer. To exclude the influence of nonequilibrium conditions, the solutions are prepared without applying shaking, stirring or ultrasound. No indication of the equilibrium cluster state of C60 (with the cluster size below 60 nm) in the final solutions is revealed. Molecular dynamic simulations are complementary used to find out the partial volume of C60 in CS2 and the scattering contribution of the solvent organization at the interface with the fullerene molecule, which is shown to be small. Among several approaches for describing SANS data the preference is given to the model, which takes into account the presence of stable C60 dimers (comprising 10{\%} of the total particle number density) in the solution.",
author = "Avdeev, {M. V.} and Tropin, {T. V.} and Bodnarchuk, {I. A.} and Yaradaikin, {S. P.} and L. Rosta and Aksenov, {V. L.} and Bulavin, {L. A.}",
year = "2010",
month = "4",
day = "28",
doi = "10.1063/1.3415500",
language = "English",
volume = "132",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "16",

}

TY - JOUR

T1 - On structural features of fullerene C60 dissolved in carbon disulfide

T2 - Complementary study by small-angle neutron scattering and molecular dynamic simulations

AU - Avdeev, M. V.

AU - Tropin, T. V.

AU - Bodnarchuk, I. A.

AU - Yaradaikin, S. P.

AU - Rosta, L.

AU - Aksenov, V. L.

AU - Bulavin, L. A.

PY - 2010/4/28

Y1 - 2010/4/28

N2 - The parameters of fullerene C60 dissolved in carbon disulfide CS2 are analyzed by small-angle neutron scattering (SANS) in a wide interval of momentum transfer. To exclude the influence of nonequilibrium conditions, the solutions are prepared without applying shaking, stirring or ultrasound. No indication of the equilibrium cluster state of C60 (with the cluster size below 60 nm) in the final solutions is revealed. Molecular dynamic simulations are complementary used to find out the partial volume of C60 in CS2 and the scattering contribution of the solvent organization at the interface with the fullerene molecule, which is shown to be small. Among several approaches for describing SANS data the preference is given to the model, which takes into account the presence of stable C60 dimers (comprising 10% of the total particle number density) in the solution.

AB - The parameters of fullerene C60 dissolved in carbon disulfide CS2 are analyzed by small-angle neutron scattering (SANS) in a wide interval of momentum transfer. To exclude the influence of nonequilibrium conditions, the solutions are prepared without applying shaking, stirring or ultrasound. No indication of the equilibrium cluster state of C60 (with the cluster size below 60 nm) in the final solutions is revealed. Molecular dynamic simulations are complementary used to find out the partial volume of C60 in CS2 and the scattering contribution of the solvent organization at the interface with the fullerene molecule, which is shown to be small. Among several approaches for describing SANS data the preference is given to the model, which takes into account the presence of stable C60 dimers (comprising 10% of the total particle number density) in the solution.

UR - http://www.scopus.com/inward/record.url?scp=77952378138&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77952378138&partnerID=8YFLogxK

U2 - 10.1063/1.3415500

DO - 10.1063/1.3415500

M3 - Article

C2 - 20441296

AN - SCOPUS:77952378138

VL - 132

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164515

ER -