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Experimental and atomistic study of high speed collisions of gold nanoparticles with a gold substrate: Validation of interatomic potentials
Journal of Aerosol Science ( IF 4.5 ) Pub Date : 2021-07-24 , DOI: 10.1016/j.jaerosci.2021.105846
Alexander Plack 1 , Malte Bierwirth 2 , Alfred P. Weber 2 , Nina Gunkelmann 1
Affiliation  

The collision of nanoparticles with surfaces plays an important role in many particle processing technologies. The mechanical properties after collision are described by the atomistic structure of the particles and the surface. By means of molecular dynamics simulations and experiments we evaluate the coefficient of restitution and the critical velocity for the collision of gold nanoparticles with a non-rigid gold substrate. We use different interatomic potentials including a Lennard-Jones potential, a hybrid Lennard-Jones-EAM potential and a ReaxFF potential and compare our simulation results with experiments. Our results show that the ReaxFF potential can most adequately reproduce the experimentally determined critical rebound velocity. The coefficient of restitution is in good agreement with the experiments. Additionally ReaxFF delivers insights into the sticking probability and shows material transfer from particle to substrate and vice versa.



中文翻译:

金纳米粒子与金基底高速碰撞的实验和原子研究:原子间势的验证

纳米粒子与表面的碰撞在许多粒子加工技术中起着重要作用。碰撞后的机械性能由粒子和表面的原子结构来描述。通过分子动力学模拟和实验,我们评估了金纳米粒子与非刚性金基材碰撞的恢复系数和临界速度。我们使用不同的原子间势,包括 Lennard-Jones 势、混合 Lennard-Jones-EAM 势和 ReaxFF 势,并将我们的模拟结果与实验进行比较。我们的结果表明,ReaxFF 势能最充分地再现实验确定的临界回弹速度。恢复系数与实验非常吻合。

更新日期:2021-07-29
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