Figure 2 | Scientific Reports

Figure 2

From: Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles

Figure 2

The atomistic model of hydrogen passivated SiO2 nanoparticle (a) The atomistic models and structural formulas of OTES (b) and HMDS (c) functional molecules. An ethyl C2H5 end-group can be released as an ethane C2H6 molecule during chemical functionalization outlined by red dashed line. During the chemical functionalization, HMDS splits, producing the chemically grafted surface of silica and ammonia77. Hydrogen atoms are white, carbon atoms are grey, oxygen atoms are red, and silicon atoms are yellow. The BIOVIA Materials Studio 2020 VERNO 20.1.0.2728 (https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio) was used to create the drawings in the figure.

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