Abstract
Molecular-dynamics simulations of porous silica, in the density range 2.2-0.1 g/cm3, are carried out on a 41 472-particle system using a multiple-instruction multiple-data parallel computer. An effective interatomic potential consisting of two-body and three-body covalent interactions is used. Structural correlation is analyzed using the pair-distribution function, neutron-scattering structure factor, and bond-angle distribution. The internal surface area, pore surface-to-volume ratio, pore-size distribution, fractal dimension, correlation length, and mean-particle size are determined as a function of the density. Structural transition from the condensed amorphous phase to the low-density porous phase is characterized by these quantities. Various dissimilar porous structures are prepared by controlling the preparation condition. © 1994 The American Physical Society.
| Original language | English |
|---|---|
| Pages (from-to) | 9441-9452 |
| Number of pages | 12 |
| Journal | Physical Review B |
| Volume | 49 |
| Issue number | 14 |
| DOIs | |
| State | Published - Jan 1 1994 |
| Externally published | Yes |
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