Differential geometry based solvation model I: Eulerian formulation

@article{Chen2010DifferentialGB,
  title={Differential geometry based solvation model I: Eulerian formulation},
  author={Zhan Chen and Nathan A. Baker and G. W. Wei},
  journal={Journal of computational physics},
  year={2010},
  volume={229 22},
  pages={
          8231-8258
        }
}
This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to… CONTINUE READING
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Differential geometry based solvation model I : Eulerian formulation

N. A. Baker Zhan Chen
J . Comput . Phys . • 2010