Calderon V Sebastian, Ribeiro Tânia, Farinha José Paulo S, Baleizão Carlos, Ferreira Paulo J
INL - International Iberian Nanotechnology Laboratory, Av. Mestre José Veiga s/n, 4715-330, Braga, Portugal.
Centro de Química Estrutural and Institute of Nanosciences and Nanotechnology, Instituto Superior Técnico, University of Lisbon, 1049-001, Lisboa, Portugal.
Small. 2018 Oct;14(40):e1802180. doi: 10.1002/smll.201802180. Epub 2018 Sep 10.
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.
介孔二氧化硅材料已展现出广泛的应用范围，因其作为纳米载体的潜在用途而激发了一个深入的研究领域。然而，当在纳米尺度下制备时，由于孔的重新排列，其结构表征受到阻碍。为了解决这个问题，这项工作将分子动力学模拟与电子显微镜计算机模拟以及实验结果相结合，以深入了解非晶态介孔二氧化硅纳米颗粒的结构。非晶硅模型使用简单的熔体淬火分子动力学方法制备，而介孔纳米颗粒的重建则采用一种方法来避免最终模型中的假对称。将模拟的扫描透射电子显微镜图像与实验图像进行比较，揭示了由孔的不对准产生的结构域的存在，以补偿这些球形纳米颗粒的表面张力。
