Molecular dynamics simulations of the formation of Ag nanoparticles assisted by PVP

Abstract

Understanding the formation mechanisms of nanoparticles is essential in the synthesis of nanomaterials with controlled properties. In solution synthesis, capping agents are used to mediate this process and control the...

Computational modelling and microfluidics as emerging approaches to synthesis of silver nanoparticles – A review

“…Balankura, Yan [136] and Balbuena, Gianetti [137] also provided information related to the synthesis and aggregation of Ag nanostructures in the presence of PVP through MD simulations. In the case of Balankura, Yan [136], the aggregation mechanism of PVP-coated triangular Ag nanoplates in a vacuum and in the presence of ethylene glycol was analysed.…”

“…This lower energy barrier was ascribed to the lower concentration of PVP found in the lateral faces of the surface of the NPs. Balbuena, Gianetti [137] investigated the nucleation and growth dynamic mechanisms of AgNPs in the presence of PVP and ethylene glycol. A detailed analysis of the complex steps that lead to NP formation was provided, and it was found that PVP does not have a significant influence on NP growth during the first ~0.1 𝑛𝑠.…”

Nanocompósitos Poliméricos

“…A ideia de usar polímeros como agentes estabilizantes de nanopartículas partiu da adaptação do trabalho apresentado pelo alemão Hans Heinrich Helcher, em 1718, no qual foi verificada a estabilização de partículas de ouro utilizando amido, um polímero natural. 23 Desde então, muitos polímeros foram empregados para este fim, incluindo o poli(vinilpirrolidona) (PVP), 24,25 poli(álcool vinílico) (PVA) [26][27][28] e poli(etilenoglicol) (PEG). 27,29,30…”

Invariant surface elastic properties in FCC metals and their correlation to bulk properties revealed by machine learning methods

“…These potentials are fit to give the bulk elastic constants, cohesive energy, low-index surface energies, and stacking fault energy. These potentials have been successfully used in other studies to simulate the mechanical behavior of nanostructures [30][31][32][33][34].…”