羟基化二氧化硅纳米颗粒的弹跳：基于反应力场势能的原子尺度研究

Bouncing of Hydroxylated Silica Nanoparticles: an Atomistic Study Based on REAX Potentials.

作者信息

Nietiadi Maureen L, Rosandi Yudi, Urbassek Herbert M

机构信息

Physics Department and Research Center OPTIMAS, University Kaiserslautern, Erwin-Schrödinger-Straße, Kaiserslautern, 67663, Germany.

Department of Geophysics, Universitas Padjadjaran, Jatinangor, Sumedang, 45363, Indonesia.

出版信息

Nanoscale Res Lett. 2020 Mar 30;15(1):67. doi: 10.1186/s11671-020-03296-y.

DOI:10.1186/s11671-020-03296-y

PMID:32232683

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7105590/

Abstract

Clean silica surfaces have a high surface energy. In consequence, colliding silica nanoparticles will stick rather than bounce over a wide range of collision velocities. Often, however, silica surfaces are passivated by adsorbates, in particular water, which considerably reduce the surface energy. We study the effect of surface hydroxylation on silica nanoparticle collisions by atomistic simulation, using the REAX potential that allows for bond breaking and formation. We find that the bouncing velocity is reduced by more than an order of magnitude compared to clean nanoparticle collisions.

摘要

清洁的二氧化硅表面具有较高的表面能。因此，在很宽的碰撞速度范围内，相互碰撞的二氧化硅纳米颗粒会相互黏附而不是反弹。然而，二氧化硅表面通常会被吸附物（尤其是水）钝化，这会显著降低表面能。我们使用允许键断裂和形成的REAX势，通过原子模拟研究了表面羟基化对二氧化硅纳米颗粒碰撞的影响。我们发现，与清洁纳米颗粒碰撞相比，反弹速度降低了一个多数量级。