Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems
Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems
复制标题
聚电解质系统的混合粒子场分子动力学模拟
DOI：
10.1039/c5cp06856h
复制
发表时间：
2016
影响因子：
3.3
通讯作者：
Sun Zhao-Yan
中科院分区：
文献类型：
--
作者：
Zhu You-Liang;Lu Zhong-Yuan;Milano Giuseppe;Shi An-Chang;Sun Zhao-Yan
为了实现大时空尺度的高分子化学特异性模拟，近年来提出了一种混合粒子场方法。该方法是结合分子动力学和自洽场理论（MD-SCF）发展起来的。MD-SCF方法已通过成功地预测几个系统的实验可观察到的属性进行了验证。在这里，我们提出了一个有效的计划，包括静电相互作用的MD-SCF框架。在这个方案中，带电分子与外部场相互作用，外部场是由电荷密度自洽确定的。通过比较MD-SCF和粒子模拟得到的溶液中聚电解质的结构性质，验证了该方法的有效性。以PMMA-b-PEO和LiCF_3SO_3为例，采用MD-SCF方法考察了锂盐掺杂对共聚物离子溶嵌段与惰性嵌段间不相容性的增强作用。通过采用GPU加速，高性能的MD-SCF方法与明确的静电处理，有利于许多问题的模拟研究，涉及聚电解质。
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.