Generic bead–spring models with Lennard–Jones interactions are commonly used to study uncharged polymeric materials. However, incorporating ions into polymer systems requires additional model features to address their long-ranged Coulomb interactions and their interactions with polarizable polymers. This study integrates the Drude oscillator model into coarse-grained molecular dynamics simulations to capture features of ion solvation in polymers. Specifically, we treat coarse-grained beads as polarizable entities with internal dipoles; each bead contains a Drude core bonded with a stiff spring to an oppositely charged Drude particle that does not leave the Lennard−Jones diameter of the core. We first demonstrate the feasibility of this approach in simulations of neat polymers, exploring dielectric constants ranging from 2 to 12. To manage strong local interactions in high-polarizability systems with ions, we propose combining this approach with implicit strategies such as adjusting the background dielectric constant and scaling down ion charges. By combining these explicit and implicit methods, we can gain control over structural features like ion clustering and peak heights in radial distribution functions, enhancing our ability to model features of ion solvation and dielectric response in polymer systems.

中文翻译：

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使用 Drude 振荡器在聚合物电解质的通用粗晶分子动力学模拟中捕获离子溶剂化


具有 Lennard-Jones 相互作用的通用珠子-弹簧模型通常用于研究不带电的聚合物材料。然而，将离子掺入聚合物体系需要额外的模型特征，以解决它们的长程库仑相互作用以及它们与可极化聚合物的相互作用。本研究将 Drude 振荡器模型集成到粗粒度分子动力学模拟中，以捕获聚合物中离子溶剂化的特征。具体来说，我们将粗粒珠子视为具有内部偶极子的可极化实体;每个珠子都包含一个 Drude 核心，该核心通过刚性弹簧与带相反电荷的 Drude 粒子粘合，该粒子不会离开核心的 Lennard-Jones 直径。我们首先证明了这种方法在纯聚合物仿真中的可行性，探索了 2 到 12 的介电常数。为了管理高极化率系统中与离子的强局部相互作用，我们建议将这种方法与隐式策略相结合，例如调整背景介电常数和缩小离子电荷。通过结合这些显式和隐式方法，我们可以控制径向分布函数中的离子聚集和峰高等结构特征，从而增强我们对聚合物系统中离子溶剂化和介电响应特征进行建模的能力。