On the Structure of Amorphous Mesoporous Silica Nanoparticles by Aberration-Corrected STEM.
Sebastian CalderonTânia RibeiroJosé Paulo S FarinhaCarlos BaleizãoPaulo J FerreiraPublished in: Small (Weinheim an der Bergstrasse, Germany) (2018)
Mesoporous silica materials have demonstrated a vast spectrum of applications, stimulating an intensive field of study due to their potential use as nanocarriers. Nonetheless, when produced at the nanoscale, their structural characterization is hindered due to the re-arrangement of the pores. To address this issue, this work combines molecular dynamics simulations with electron microscopy computer simulations and experimental results to provide an insight into the structure of amorphous mesoporous silica nanoparticles. The amorphous silica model is prepared using a simple melt-quench molecular dynamics method, while the reconstruction of the mesoporous nanoparticles is carried out using a methodology to avoid false symmetry in the final model. Simulated scanning transmission electron microscopy images are compared with experimental images, revealing the existence of structural domains, created by the misalignment of the pores to compensate the surface tension of these spherical nanoparticles.
Keyphrases
- electron microscopy
- molecular dynamics
- molecular dynamics simulations
- deep learning
- room temperature
- convolutional neural network
- density functional theory
- optical coherence tomography
- drug delivery
- molecular docking
- machine learning
- walled carbon nanotubes
- solid state
- risk assessment
- atomic force microscopy
- climate change