Structure-dependent strength and toughness in dodecahedral silica nanocage
Structure-dependent strength and toughness in dodecahedral silica nanocage
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In this study, we utilize reactive force field-based classical molecular dynamics simulations to unveil the extraordinary mechanical properties of dodecahedral silica nanocages. The nonlinear variations in bulk modulus, strength, and toughness modulus under hydrostatic tension and compression, coupled with the unique stiffening behavior at higher deformations, showcase the potential for tailoring mechanical properties through structural parameters. These findings not only enhance our understanding of nanocages but also pave the way for their strategic design and application in diverse fields, promising breakthroughs in drug delivery and nanotechnology.
In this study, we utilize reactive force field-based classical molecular dynamics simulations to unveil the extraordinary mechanical properties of dodecahedral silica nanocages. The nonlinear variations in bulk modulus, strength, and toughness modulus under hydrostatic tension and compression, coupled with the unique stiffening behavior at higher deformations, showcase the potential for tailoring mechanical properties through structural parameters. These findings not only enhance our understanding of nanocages but also pave the way for their strategic design and application in diverse fields, promising breakthroughs in drug delivery and nanotechnology.
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(a) 3D schematic configuration of a hollow dodecahedron.
(b)–(d) Atomistic configurations of a silica nanocage, depicting three different orthographic projections: (b) twofold or C2 projection, (c) sixfold or C6 projection, and (d) tenfold or C10 projection.
(Top) Effect of hydrostatic tension: (Left) Stress–strain response of the silica cage under hydrostatic tension. (Right) The thermal map during the fracture event in the silica cage.
(Bottom) Effect of hydrostatic compression: (Left) Stress–strain response of the silica cage under hydrostatic compression. (Right) The thermal map during the compression of the silica cage is presented as a twofold symmetric projection of the cage structure at four different strain states.
The dodecahedral silica nanocage undergoes deformation under hydrostatic tension, leading to the failure of several edges due to the applied tension. The simulation was modeled using the ReaxFF potential within the LAMMPS molecular dynamics simulation package.
The dodecahedral silica nanocage experiences deformation under hydrostatic compression, resulting in the bending of edges and the subsequent crumbling of the nanostructure. The simulation was conducted using the ReaxFF potential implemented in the LAMMPS molecular dynamics simulation package.
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