Implementation of non-uniform FFT based Ewald summation in dissipative particle dynamics method

JOURNAL OF COMPUTATIONAL PHYSICS

卷:235

Article

Wang, Yong-Lei^1,2  Laaksonen, Aatto¹  Lu, Zhong-Yuan² 

[1] Stockholm Univ, Arrhenius Lab, Dept Mat & Environm Chem, S-10691 Stockholm, Sweden

[2] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

关键词: Ewald summation method;    Dissipative particle dynamics;    Fast Fourier transform technique;    Polyelectrolyte conformation;    Dendrimer-membrane complexes;   

DOI  :  10.1016/j.jcp.2012.09.023

来源: Elsevier

【 摘 要 】

The ENUF method, i.e., Ewald summation based on the non-uniform FFT technique (NFFT), is implemented in dissipative particle dynamics (DPD) simulation scheme to fast and accurately calculate the electrostatic interactions at mesoscopic level. In a simple model electrolyte system, the suitable ENUF-DPD parameters, including the convergence parameter a, the NFFT approximation parameter p, and the cut-offs for real and reciprocal space contributions, are carefully determined. With these optimized parameters, the ENUF-DPD method shows excellent efficiency and scales as O(N log N). The ENUF-DPD method is further validated by investigating the effects of charge fraction of polyelectrolyte, ionic strength and counterion valency of added salts on polyelectrolyte conformations. The simulations in this paper, together with a separately published work of dendrimer-membrane complexes, show that the ENUF-DPD method is very robust and can be used to study charged complex systems at mesoscopic level. (C) 2012 Elsevier Inc. All rights reserved.

【 授权许可】

Free