Molecular dynamics simulation of carbon nanotubes diffusion in water

Standard

Molecular dynamics simulation of carbon nanotubes diffusion in water. / Belkin, Alexander; Rudyak, Valery; Krasnolutskii, Sergey.

в: Molecular Simulation, Том 48, № 9, 2022, стр. 752-759.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Belkin, A, Rudyak, V & Krasnolutskii, S 2022, 'Molecular dynamics simulation of carbon nanotubes diffusion in water', Molecular Simulation, Том. 48, № 9, стр. 752-759. https://doi.org/10.1080/08927022.2022.2053119

APA

Belkin, A., Rudyak, V., & Krasnolutskii, S. (2022). Molecular dynamics simulation of carbon nanotubes diffusion in water. Molecular Simulation, 48(9), 752-759. https://doi.org/10.1080/08927022.2022.2053119

Vancouver

Belkin A, Rudyak V, Krasnolutskii S. Molecular dynamics simulation of carbon nanotubes diffusion in water. Molecular Simulation. 2022;48(9):752-759. Epub 2022 март 23. doi: 10.1080/08927022.2022.2053119

Author

Belkin, Alexander ; Rudyak, Valery ; Krasnolutskii, Sergey. / Molecular dynamics simulation of carbon nanotubes diffusion in water. в: Molecular Simulation. 2022 ; Том 48, № 9. стр. 752-759.

BibTeX

@article{566b84d66cc34c489107bcbb78911f2b,

title = "Molecular dynamics simulation of carbon nanotubes diffusion in water",

abstract = "The present paper is devoted to the study of diffusion of carbon nanotubes in water by molecular dynamics method. Two nanotube models were used, namely, 1D rigid rod and 3D (6, 6) armchair. The nanotube diameter was 0.818 nm, and their length ranged from 5.25 to 32.2 nm. Both translational and rotational diffusion coefficients were calculated. Besides, longitudinal and transverse diffusion was studied, and the corresponding diffusion coefficients were determined. The first of them was much larger than the second, and the difference reached two times. The average diffusion coefficients are relatively well described by the analytical dependences for rigid cylinders. The diffusion coefficients were calculated using Green–Kubo formula and Einstein relation. Relaxation of autocorrelation functions of nanotube velocity and angular velocity was systematically discussed for all cases. It is shown that this relaxation has two stages and the first stage is an exponential. The corresponding relaxation times were estimated.",

keywords = "Carbon nanotube, diffusion, nanofluid, rotational diffusion",

author = "Alexander Belkin and Valery Rudyak and Sergey Krasnolutskii",

note = "Publisher Copyright: {\textcopyright} 2022 Informa UK Limited, trading as Taylor & Francis Group.",

year = "2022",

doi = "10.1080/08927022.2022.2053119",

language = "English",

volume = "48",

pages = "752--759",

journal = "Molecular Simulation",

issn = "0892-7022",

publisher = "Taylor and Francis Ltd.",

number = "9",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of carbon nanotubes diffusion in water

AU - Belkin, Alexander

AU - Rudyak, Valery

AU - Krasnolutskii, Sergey

PY - 2022

Y1 - 2022

N2 - The present paper is devoted to the study of diffusion of carbon nanotubes in water by molecular dynamics method. Two nanotube models were used, namely, 1D rigid rod and 3D (6, 6) armchair. The nanotube diameter was 0.818 nm, and their length ranged from 5.25 to 32.2 nm. Both translational and rotational diffusion coefficients were calculated. Besides, longitudinal and transverse diffusion was studied, and the corresponding diffusion coefficients were determined. The first of them was much larger than the second, and the difference reached two times. The average diffusion coefficients are relatively well described by the analytical dependences for rigid cylinders. The diffusion coefficients were calculated using Green–Kubo formula and Einstein relation. Relaxation of autocorrelation functions of nanotube velocity and angular velocity was systematically discussed for all cases. It is shown that this relaxation has two stages and the first stage is an exponential. The corresponding relaxation times were estimated.

AB - The present paper is devoted to the study of diffusion of carbon nanotubes in water by molecular dynamics method. Two nanotube models were used, namely, 1D rigid rod and 3D (6, 6) armchair. The nanotube diameter was 0.818 nm, and their length ranged from 5.25 to 32.2 nm. Both translational and rotational diffusion coefficients were calculated. Besides, longitudinal and transverse diffusion was studied, and the corresponding diffusion coefficients were determined. The first of them was much larger than the second, and the difference reached two times. The average diffusion coefficients are relatively well described by the analytical dependences for rigid cylinders. The diffusion coefficients were calculated using Green–Kubo formula and Einstein relation. Relaxation of autocorrelation functions of nanotube velocity and angular velocity was systematically discussed for all cases. It is shown that this relaxation has two stages and the first stage is an exponential. The corresponding relaxation times were estimated.

KW - Carbon nanotube

KW - diffusion

KW - nanofluid

KW - rotational diffusion

UR - http://www.scopus.com/inward/record.url?scp=85127200347&partnerID=8YFLogxK

U2 - 10.1080/08927022.2022.2053119

DO - 10.1080/08927022.2022.2053119

M3 - Article

AN - SCOPUS:85127200347

VL - 48

SP - 752

EP - 759

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 9

ER -

ID: 35810908