Reference hypernetted chain theory for ferrofluid bilayer: Distribution functions compared with Monte Carlo

Research output

Abstract

Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a distance h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r 12) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the public-domain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented.
Original languageEnglish
Pages (from-to)084109_1-13
JournalJournal of Chemical Physics
Volume141
Issue number8
DOIs
Publication statusPublished - 2014

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Magnetic fluids
ferrofluids
closures
Distribution functions
distribution functions
reference systems
Polynomials
newton
integers
polynomials
Liquids
grids
dipoles
liquids
approximation
simulation
Monte Carlo simulation

Cite this

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title = "Reference hypernetted chain theory for ferrofluid bilayer: Distribution functions compared with Monte Carlo",
abstract = "Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a distance h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r 12) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the public-domain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented.",
keywords = "particle distribution functions, monolayers, fourier transforms, correlation functions, integral equations",
author = "E.A. Polyakov and P.N. Vorontsov-Velyaminov",
year = "2014",
doi = "10.1063/1.4894135",
language = "English",
volume = "141",
pages = "084109_1--13",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "8",

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TY - JOUR

T1 - Reference hypernetted chain theory for ferrofluid bilayer: Distribution functions compared with Monte Carlo

AU - Polyakov, E.A.

AU - Vorontsov-Velyaminov, P.N.

PY - 2014

Y1 - 2014

N2 - Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a distance h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r 12) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the public-domain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented.

AB - Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a distance h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r 12) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the public-domain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented.

KW - particle distribution functions

KW - monolayers

KW - fourier transforms

KW - correlation functions

KW - integral equations

U2 - 10.1063/1.4894135

DO - 10.1063/1.4894135

M3 - Article

VL - 141

SP - 084109_1-13

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

ER -