STRUCTURAL CORRELATIONS IN POROUS SILICA - MOLECULAR-DYNAMICS SIMULATION ON A PARALLEL COMPUTER

被引：56

作者：

NAKANO, A

BI, LS

KALIA, RK

VASHISHTA, P

机构：

[1] Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy, Louisiana State University, Baton Rouge

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.71.85

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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 computer. 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 between a condensed amorphous phase and a low-density porous phase is characterized by these quantities. Various dissimilar porous structures with different fractal dimensions are obtained by controlling the preparation schedule and temperature.

引用

页码：85 / 88

页数：4

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