A simple polarizable continuum solvation model for electrolyte solutions

摘要: We propose a Debye-Huckel-like screening model (DESMO) that generalizes the familiar conductor-like (COSMO) to solvents with non-zero ionic strength and furthermore provides numerical generalization of Debye-Huckel is applicable non-spherical solute cavities. The implementation DESMO based upon switching/Gaussian (SWIG) method for smooth cavity discretization, which we have recently introduced in context polarizable continuum models (PCMs). This approach guarantees potential energy function geometry analytic gradients are reported here. SWIG formalism also facilitates two other PCMs on screened Coulomb potential: “integral equation formalism” (IEF-PCM) “surface simulation volume polarization electrostatics” [SS(V)PE] method. Fully implementations these here first time. Numerical results, systems where an exact solution linearized Poisson-Boltzmann available, demonstrate highly accurate. In realistic test cases, they as accurate best available three-dimensional finite-difference methods. polar solvents, nearly more sophisticated PCMs, but significantly simpler efficient.