Electrostatics on the sphere with applications to Monte Carlo simulations of two dimensional polar fluids
- University of Paris-Sud, CNRS, LPT, UMR 8627, Orsay F-91405 (France)
We present two methods for solving the electrostatics of point charges and multipoles on the surface of a sphere, i.e., in the space S{sub 2}, with applications to numerical simulations of two-dimensional (2D) polar fluids. In the first approach, point charges are associated with uniform neutralizing backgrounds to form neutral pseudo-charges, while in the second, one instead considers bi-charges, i.e., dumbells of antipodal point charges of opposite signs. We establish the expressions of the electric potentials of pseudo- and bi-charges as isotropic solutions of the Laplace-Beltrami equation in S{sub 2}. A multipolar expansion of pseudo- and bi-charge potentials leads to the electric potentials of mono- and bi-multipoles, respectively. These potentials constitute non-isotropic solutions of the Laplace-Beltrami equation, the general solution of which in spherical coordinates is recast under a new appealing form. We then focus on the case of mono- and bi-dipoles and build the theory of dielectric media in S{sub 2}. We notably obtain the expression of the static dielectric constant of a uniform isotropic polar fluid living in S{sub 2} in terms of the polarization fluctuations of subdomains of S{sub 2}. We also derive the long range behavior of the equilibrium pair correlation function under the assumption that it is governed by macroscopic electrostatics. These theoretical developments find their application in Monte Carlo simulations of the 2D fluid of dipolar hard spheres. Some preliminary numerical experiments are discussed with a special emphasis on finite size effects, a careful study of the thermodynamic limit, and a check of the theoretical predictions for the asymptotic behavior of the pair correlation function.
- OSTI ID:
- 22415680
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
ASYMPTOTIC SOLUTIONS
COMPUTERIZED SIMULATION
CORRELATION FUNCTIONS
DIELECTRIC MATERIALS
DIPOLES
ELECTRIC POTENTIAL
ELECTROSTATICS
FLUCTUATIONS
FLUIDS
MONTE CARLO METHOD
PERMITTIVITY
POINT CHARGE
POLARIZATION
POTENTIALS
SPHERES
SURFACES
TWO-DIMENSIONAL SYSTEMS