静电驱动的类 Janus 单层保护金属纳米团簇自组装
Electrostatic-driven Self-assembly of Janus-like Monolayer-protected Metal Nanoclusters
AI总结：
本文通过原子分子动力学与增强采样模拟，揭示两性离子 J-MPCs 依靠静电与氢键作用形成一维及环状超结构的机制，为调控带电 MPCs 微结构提供依据。
摘要：
功能化纳米颗粒可控微结构的生成一直是纳米科学与纳米技术中的关键挑战之一。研究人员已努力调节配体电荷状态，因为这些状态会影响聚集倾向并调控自组装结构。在本工作中，我们对两性离子型类 Janus 单层配体保护金属纳米团簇（J-MPCs）进行建模，并利用原子分子动力学和先进的增强采样模拟研究其自组装。J-MPC 两个半球上相反电荷配体的功能化引发不对称溶剂化，这主要由配体-溶剂相互作用中独特的氢键模式驱动。J-MPCs 中相反电荷残基之间的静电相互作用引导形成一维和环状自组装超结构，其中分子偶极子以特定模式取向。本研究获得的关于支配两性离子 J-MPCs 自组装结构的分子间相互作用的相关原子尺度认识，可用于设计一种通用策略，以创建带电 MPCs 的可调微结构。
英文摘要：
The generation of controlled microstructures of functionalized nanoparticles has been one of the crucial challenges in nanoscience and nanotechnology. Efforts have been made to tune ligand charge states that can affect the aggregation propensity and modulate the self-assembled structures. In this work, we modelled zwitterionic Janus-like monolayer ligand-protected metal nanoclusters (J-MPCs) and studied their self-assembly using atomistic molecular dynamics and advanced enhanced sampling simulations. The oppositely-charged ligands functionalization on two hemispheres of a J-MPC elicits asymmetric solvation, primarily driven by distinctive hydrogen bonding patterns in the ligand-solvent interactions. Electrostatic interactions between the oppositely charged residues in J-MPCs guide the formation of one-dimensional and ring-like self-assembled superstructures with molecular dipoles oriented in specific patterns. The pertinent atomistic insights into the intermolecular interactions governing the self-assembled structures of zwitterionic J-MPCs obtained from this work can be used to design a general strategy to create tunable microstructures of charged MPCs.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
