A posteriori analysis and efficient refinement strategies for the Poisson-Boltzmann equation
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Publication:4582844
finite element methodadjoint operatormesh refinementa posteriori error estimationPoisson-Boltzmann equation
Boltzmann equations (35Q20) PDEs in connection with optics and electromagnetic theory (35Q60) Error bounds for boundary value problems involving PDEs (65N15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Computational methods for problems pertaining to biology (92-08)
Abstract: The Poisson-Boltzmann equation (PBE) models the electrostatic interactions of charged bodies such as molecules and proteins in an electrolyte solvent. The PBE is a challenging equation to solve numerically due to the presence of singularities, discontinuous coefficients and boundary conditions. Hence, there is often large error in the numerical solution of the PBE that needs to be quantified. In this work, we use adjoint based a posteriori analysis to accurately quantify the error in an important quantity of interest, the solvation free energy, for the finite element solution of the PBE. We identify various sources of error and propose novel refinement strategies based on a posteriori error estimates.
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