论文标题
纳米颗粒自组装中的电荷调节效应
Charge-regulation effects in nanoparticle self-assembly
论文作者
论文摘要
溶液中的纳米颗粒通过解离或表面组的关联获得电荷。因此，正确描述其静电相互作用需要使用电荷调节边界条件，而不是通常使用的恒定电荷近似。我们实施了一个混合蒙特卡洛/分子动力学方案，该方案在不断发展其轨迹的同时，动态调整了各个物体的单个表面组的电荷。电荷调节效应显示，由于全球电荷重新分布，稳定不对称构建体而定性地改变自组装结构。我们描述了可以采用常规恒定电荷近似的条件，并阐明电荷调节和介电偏振之间的相互作用。
Nanoparticles in solution acquire charge through dissociation or association of surface groups. Thus, a proper description of their electrostatic interactions requires the use of charge-regulating boundary conditions rather than the commonly employed constant-charge approximation. We implement a hybrid Monte Carlo/Molecular Dynamics scheme that dynamically adjusts the charges of individual surface groups of objects while evolving their trajectories. Charge-regulation effects are shown to qualitatively change self-assembled structures due to global charge redistribution, stabilizing asymmetric constructs. We delineate under which conditions the conventional constant-charge approximation may be employed and clarify the interplay between charge regulation and dielectric polarization.
