A minimizing principle for the Poisson-Boltzmann equation外文电子书籍.pdf

A minimizing principle for the Poisson-Boltzmann equation A.C. Maggs Laboratoire PCT, Gulliver CNRS-ESPCI UMR 7083, 10 rue Vauquelin, 75231 Paris Cedex 05. The Poisson-Boltzmann equation is often presented via a variational formulation based on the electrostatic potential. However, the functional has the defect of being non-convex. It can not be used as a local minimization principle while coupled to other dynamic degrees of freedom. We formulate a convex dual functional which is numerically equivalent at its minimum and which is more suited to local optimization. 2 Introduction variational field. If we do so then we find that 1 2 0 (∇φ) The Poisson-Boltzmann treatment of free ions is widely f = ρφ − ǫ + k T (c ln(c /c )− c ) (4) 2 2 B j j j0 j used in simulations with implicit solvents. It successfully j n describes the mean field screening properties of ionic so- a J lutions. At the most phenomenological level it is found We see at once that we have gained in locality of the 6 by balancing two crucial features of the ionic system: The formulation; the other advantage is that it is valid for