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Atomistic simulation of agglomeration of metal nanoparticles considering the induced charge density of surface atoms

机译：考虑到表面原子诱导电荷密度的金属纳米粒子附聚的原子模拟

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To simulate the agglomeration of nanoparticles subjected to an external electric field, we develop a method to calculate the induced charge density in surface atoms to account for the inter-particle attractions between metallic nanoparticles, based on classical electrodynamics. A polarizable particle is subjected to dielectrophoresis force in a non uniform AC electric field. The induced charge density in a surface atom layer is redistributed to minimize the electric field inside the particle, restricting the total charge density of nanoparticles during the molecular dynamics simulations via a Lagrange multiplier method. The developed method is implemented in the LAMMPS code, where Lorentz and Coulomb forces applying on partially charged surface atoms are embedded to correct atomic motions in response to the applied AC electric field. In numerical examples, the electric field around a spherical nanoparticle shows good agreement with the analytical solution under external electric field. The proposed method is turned out to be more efficient for the problems of large particles since the ratio of surface to bulk atoms decreases as the size of particle increases. When an external electric field isexerted, the ordered aggregation of gold nanoparticles is observed in physical experiments and investigated through the LAMMPS simulations. The developed method successfully simulates that the nanoparticles are not only aligned in the direction of electric field but also formed lattice bonds due to the charges induced by the electric field.
机译：为了模拟经过外部电场的纳米颗粒的聚集，我们开发了一种基于经典电动力学的金属纳米粒子之间的粒子间吸引的方法来计算诱导的电荷密度。在非均匀AC电场中对可极化的颗粒进行介电泳力。重新分配表面原子层中的感应电荷密度以使颗粒内的电场最小化，通过拉格朗日乘法方法限制在分子动力学模拟期间纳米颗粒的总电荷密度。开发方法在LAMMPS代码中实现，其中施加在部分充电的表面原子上的Lorentz和库仑力恰好以响应于所应用的AC电场来纠正原子运动。在数值例子中，球形纳米颗粒周围的电场与外部电场下的分析溶液展示了良好的一致性。结果，所提出的方法对于大颗粒的问题更有效，因为随着颗粒的尺寸增加，表面与散装原子的比例降低。当外部电场是异形的时，在物理实验中观察到金纳米颗粒的有序聚集，并通过LAMMPS模拟进行研究。开发的方法成功地模拟了纳米颗粒不仅在电场方向上对准，而且由于电场引起的电荷而形成晶格键。

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