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Issue 14, 2016
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Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems

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To achieve simulations on large spatial and temporal scales with high molecular chemical specificity, a hybrid particle–field method was proposed recently. This method is developed by combining molecular dynamics and self-consistent field theory (MD-SCF). The MD-SCF method has been validated by successfully predicting the experimentally observable properties of several systems. Here we propose an efficient scheme for the inclusion of electrostatic interactions in the MD-SCF framework. In this scheme, charged molecules are interacting with the external fields that are self-consistently determined from the charge densities. This method is validated by comparing the structural properties of polyelectrolytes in solution obtained from the MD-SCF and particle-based simulations. Moreover, taking PMMA-b-PEO and LiCF3SO3 as examples, the enhancement of immiscibility between the ion-dissolving block and the inert block by doping lithium salts into the copolymer is examined by using the MD-SCF method. By employing GPU-acceleration, the high performance of the MD-SCF method with explicit treatment of electrostatics facilitates the simulation study of many problems involving polyelectrolytes.

Graphical abstract: Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems

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Article information

10 Nov 2015
02 Mar 2016
First published
09 Mar 2016

Phys. Chem. Chem. Phys., 2016,18, 9799-9808
Article type
Author version available

Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems

Y. Zhu, Z. Lu, G. Milano, A. Shi and Z. Sun, Phys. Chem. Chem. Phys., 2016, 18, 9799
DOI: 10.1039/C5CP06856H

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