Electrostatics by Brownian dynamics: Solving the poisson equation near dielectric interfaces
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ZALOJ, Veaceslav, AGMON, Noam. Electrostatics by Brownian dynamics: Solving the poisson equation near dielectric interfaces. In: Chemical Physics Letters, 1997, vol. 270, pp. 476-483. ISSN 0009-2614. DOI: https://doi.org/10.1016/S0009-2614(97)00408-9
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Chemical Physics Letters
Volumul 270 / 1997 / ISSN 0009-2614 /ISSNe 1873-4448

Electrostatics by Brownian dynamics: Solving the poisson equation near dielectric interfaces

DOI:https://doi.org/10.1016/S0009-2614(97)00408-9

Pag. 476-483

Zaloj Veaceslav12, Agmon Noam1
 
1 The Hebrew University of Jerusalem,
2 Moldova State University
 
 
Disponibil în IBN: 19 ianuarie 2024


Rezumat

The isomorphism between electrostatics and diffusion is discussed and utilized to develop a Brownian dynamics algorithm for solving the Poisson equation near dielectric interfaces. The electrostatic potential behaves as if carried by noninteracting, randomly moving pseudo-particles whose residence time in a given region of space is proportional to the electrostatic potential there. By applying random numbers from the exact solution for diffusion near a planar discontinuity, the Brownian motion of these particles can be propagated for large time steps, independent of spatial grids or artificial boundary conditions. The applicability of the Brownian algorithm is demonstrated in simple illustrative calculations.

Cuvinte-cheie
Poisson-Boltzmann Equation, Protein, Ludwig Boltzmann