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Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles. / Shchekin, Alexander K.; Lebedeva, Tatiana S.

In: Journal of Chemical Physics, Vol. 146, 094702, 2017.

Research output: Contribution to journal › Article › peer-review

Harvard

Shchekin, AK & Lebedeva, TS 2017, 'Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles', Journal of Chemical Physics, vol. 146, 094702. https://doi.org/10.1063/1.4977518

APA

Shchekin, A. K., & Lebedeva, T. S. (2017). Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles. Journal of Chemical Physics, 146, [094702]. https://doi.org/10.1063/1.4977518

Vancouver

Shchekin AK, Lebedeva TS. Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles. Journal of Chemical Physics. 2017;146. 094702. https://doi.org/10.1063/1.4977518

Author

Shchekin, Alexander K. ; Lebedeva, Tatiana S. / Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles. In: Journal of Chemical Physics. 2017 ; Vol. 146.

BibTeX

@article{85c53bd8b7aa40c7b7ac60c0e89b3f7f,
title = "Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles",
abstract = "A numerical study of size-dependent effects in thermodynamics of a small droplet formed around solid nanoparticle has been performed within the square-gradient density functional theory (DFT). The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account within the model of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for stable and critical droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core",
keywords = "Droplet, Gradient DFT, Heterogeneous nucleation, Charge, Disjoining pressure, Wetting",
author = "Shchekin, {Alexander K.} and Lebedeva, {Tatiana S.}",
year = "2017",
doi = "10.1063/1.4977518",
language = "English",
volume = "146",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",

}

RIS

TY - JOUR

T1 - Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles

AU - Shchekin, Alexander K.

AU - Lebedeva, Tatiana S.

PY - 2017

Y1 - 2017

N2 - A numerical study of size-dependent effects in thermodynamics of a small droplet formed around solid nanoparticle has been performed within the square-gradient density functional theory (DFT). The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account within the model of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for stable and critical droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core

AB - A numerical study of size-dependent effects in thermodynamics of a small droplet formed around solid nanoparticle has been performed within the square-gradient density functional theory (DFT). The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account within the model of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for stable and critical droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core

KW - Droplet

KW - Gradient DFT

KW - Heterogeneous nucleation

KW - Charge

KW - Disjoining pressure

KW - Wetting

U2 - 10.1063/1.4977518

DO - 10.1063/1.4977518

M3 - Article

VL - 146

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

M1 - 094702

ER -

ID: 7733081