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Fast Computation of Electrostatic Interactions for a Charged Polymer with Applied Field

  • Hao Lin
  • Zi-Tong Lei
  • Ming-Ming DingEmail author
  • Hong-Jun WangEmail author
  • Tong-Fei ShiEmail author
Article
  • 7 Downloads

Abstract

Using a hybrid simulation approach that combines a finite difference method with a Brownian dynamics, we investigated the motion of charged polymers. Owing to the fact that polymer-solution systems often contain a large number of particles and the charged polymer chains are in a state of random motion, it is a time-consuming task to calculate the electrostatic interaction of the system. Accordingly, we propose a new strategy to shorten the CPU time by reducing the iteration area. Our simulation results illustrate the effect of preset parameters on CPU time and accuracy, and demonstrate the feasibility of the “local iteration” method. Importantly, we find that the increase in the number of charged beads has no significant influence on the time of global iterations and local iterations. For a number of 80 × 80 × 80 grids, when the relative error is controlled below 1.5%, the computational efficiency is increased by 8.7 times in the case that contains 500 charged beads. In addition, for a number of 100 × 100 × 100 grids with 100 charged beads, the computational efficiency can be increased up to 12 times. Our work provides new insights for the optimization of iterative algorithms in special problems.

Keywords

Finite difference method Brownian dynamics Charged polymers Electrostatic interaction Local iteration 

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Notes

Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (No. 21604086), Jilin Provincial science and technology development program (No. 20190103124JH), and Key Research Program of Frontier Sciences, CAS (No. QYZDY-SSW-SLH027).

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Copyright information

© Chinese Chemical Society Institute of Chemistry, Chinese Academy of Sciences Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of MathematicsJilin Normal UniversityChangchunChina
  2. 2.State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchunChina
  3. 3.College of ComputerJilin Normal UniversitySipingChina
  4. 4.School of Applied Chemistry and EngineeringUniversity of Science and Technology of ChinaHefeiChina

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