title: Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems.
abstract: 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.
authors.affiliation: State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China. zysun@ciac.ac.cn.
authors.forename: You-Liang
authors.initials: YL
authors.lastname: Zhu
authors.forename: Zhong-Yuan
authors.initials: ZY
authors.lastname: Lu
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Milano
authors.forename: An-Chang
authors.initials: AC
authors.lastname: Shi
authors.forename: Zhao-Yan
authors.initials: ZY
authors.lastname: Sun