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

Hao Lin; Zi-Tong Lei; Ming-Ming Ding; Hong-Jun Wang; Tong-Fei Shi

doi:10.1007/s10118-020-2343-8

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

ARTICLE | Updated：2019-10-11

- Fast Computation of Electrostatic Interactions for a Charged Polymer with Applied Field
- Fast Computation of Electrostatic Interactions for a Charged Polymer with Applied Field
- Chinese Journal of Polymer Science 2020年38卷第6期页码：665-672
- Affiliations：
  
  a.School of Mathematics, Jilin Normal University, Changchun 130103, China
  b.State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  c.College of Computer, Jilin Normal University, Siping 136000, China
  d.School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China
- Author bio：
  
  mmding@ciac.ac.cn (M.M.D.)
  jlnuwhj@sina.com (H.J.W.)
  tfshi@ciac.ac.cn (T.F.S.)
- Funds：
  
  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).
- DOI：10.1007/s10118-020-2343-8
  中图分类号：
- 收稿：2019-07-30，
  
  修回：2019-8-15，
  
  录用：2019-8-21，
  
  网络首发：2019-10-11，
  
  纸质出版：2020-06
- Accepted：
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Lin, H.; Lei, Z. T.; Ding, M. M.; Wang, H. J.; Shi, T. F. Fast computation of electrostatic interactions for a charged polymer with applied field. Chinese J. Polym. Sci. 2020, 38, 665–672

Hao Lin, Zi-Tong Lei, Ming-Ming Ding, et al. Fast Computation of Electrostatic Interactions for a Charged Polymer with Applied Field[J]. Chinese Journal of Polymer Science, 2020, 38(6): 665-672.
Lin, H.; Lei, Z. T.; Ding, M. M.; Wang, H. J.; Shi, T. F. Fast computation of electrostatic interactions for a charged polymer with applied field. Chinese J. Polym. Sci. 2020, 38, 665–672 DOI： 10.1007/s10118-020-2343-8.

Hao Lin, Zi-Tong Lei, Ming-Ming Ding, et al. Fast Computation of Electrostatic Interactions for a Charged Polymer with Applied Field[J]. Chinese Journal of Polymer Science, 2020, 38(6): 665-672. DOI： 10.1007/s10118-020-2343-8.

摘要

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.

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references

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