Volume 29, Issue 2
Harmonic Surface Mapping Algorithm for Electrostatic Potentials in an Atomistic/Continuum Hybrid Model for Electrolyte Solutions

Jing FuZecheng Gan

Commun. Comput. Phys., 29 (2021), pp. 571-587.

Published online: 2020-12

Preview Purchase PDF 6 2883
Export citation
  • Abstract

Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum electrolyte representations, a harmonic surface mapping algorithm is developed for fast and accurate evaluation of the electrostatic reaction potentials. Our method reformulates the reaction potential into a sum of image charges for the near-field, and a charge density on an auxiliary spherical surface for the far-field, which can be further discretized into point charges. Fast multipole method is used to accelerate the pairwise Coulomb summation. The accuracy and efficiency of our algorithm, as well as the choice of relevant numerical parameters are demonstrated in detail. As a concrete example, for charges close to the dielectric interface, our method can improve the accuracy by two orders of magnitudes compared to the Kirkwood series expansion method.

  • Keywords

Multi-scale modeling, linearized Poisson-Boltzmann equation, Green's function, Harmonic surface mapping, image charges.

  • AMS Subject Headings

31B10, 65M80, 78A30

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address
  • BibTex
  • RIS
  • TXT
@Article{CiCP-29-571, author = {Fu , Jing and Gan , Zecheng}, title = {Harmonic Surface Mapping Algorithm for Electrostatic Potentials in an Atomistic/Continuum Hybrid Model for Electrolyte Solutions}, journal = {Communications in Computational Physics}, year = {2020}, volume = {29}, number = {2}, pages = {571--587}, abstract = {

Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum electrolyte representations, a harmonic surface mapping algorithm is developed for fast and accurate evaluation of the electrostatic reaction potentials. Our method reformulates the reaction potential into a sum of image charges for the near-field, and a charge density on an auxiliary spherical surface for the far-field, which can be further discretized into point charges. Fast multipole method is used to accelerate the pairwise Coulomb summation. The accuracy and efficiency of our algorithm, as well as the choice of relevant numerical parameters are demonstrated in detail. As a concrete example, for charges close to the dielectric interface, our method can improve the accuracy by two orders of magnitudes compared to the Kirkwood series expansion method.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2020-0002}, url = {http://global-sci.org/intro/article_detail/cicp/18474.html} }
TY - JOUR T1 - Harmonic Surface Mapping Algorithm for Electrostatic Potentials in an Atomistic/Continuum Hybrid Model for Electrolyte Solutions AU - Fu , Jing AU - Gan , Zecheng JO - Communications in Computational Physics VL - 2 SP - 571 EP - 587 PY - 2020 DA - 2020/12 SN - 29 DO - http://doi.org/10.4208/cicp.OA-2020-0002 UR - https://global-sci.org/intro/article_detail/cicp/18474.html KW - Multi-scale modeling, linearized Poisson-Boltzmann equation, Green's function, Harmonic surface mapping, image charges. AB -

Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum electrolyte representations, a harmonic surface mapping algorithm is developed for fast and accurate evaluation of the electrostatic reaction potentials. Our method reformulates the reaction potential into a sum of image charges for the near-field, and a charge density on an auxiliary spherical surface for the far-field, which can be further discretized into point charges. Fast multipole method is used to accelerate the pairwise Coulomb summation. The accuracy and efficiency of our algorithm, as well as the choice of relevant numerical parameters are demonstrated in detail. As a concrete example, for charges close to the dielectric interface, our method can improve the accuracy by two orders of magnitudes compared to the Kirkwood series expansion method.

Jing Fu & Zecheng Gan. (2020). Harmonic Surface Mapping Algorithm for Electrostatic Potentials in an Atomistic/Continuum Hybrid Model for Electrolyte Solutions. Communications in Computational Physics. 29 (2). 571-587. doi:10.4208/cicp.OA-2020-0002
Copy to clipboard
The citation has been copied to your clipboard