Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles. / Shchekin, Alexander K.; Lebedeva, Tatiana S.
в: Journal of Chemical Physics, Том 146, 094702, 2017.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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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