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Parallel Adaptive Finite Element Algorithms for Solving the Coupled Electro-diffusion Equations

Yan XieJie ChengBenzhuo LuLinbo Zhang — 2013

Molecular Based Mathematical Biology

rithms for solving the 3D electro-diffusion equations such as the Poisson-Nernst-Planck equations and the size-modified Poisson-Nernst-Planck equations in simulations of biomolecular systems in ionic liquid. A set of transformation methods based on the generalized Slotboom variables is used to solve the coupled equations. Calculations of the diffusion-reaction rate coefficients, electrostatic potential and ion concentrations for various systems verify the method’s validity and stability. The iterations...

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