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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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The article was received on 10 Nov 2015, accepted on 02 Mar 2016 and first published on 09 Mar 2016

Article type: Paper
DOI: 10.1039/C5CP06856H
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Phys. Chem. Chem. Phys., 2016,18, 9799-9808

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    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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