Structural correlations in porous silica: Molecular dynamics simulation on a parallel computer

Journal Article · Mon Jul 05 00:00:00 EDT 1993 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.71.85· OSTI ID:6402109

Nakano, A; Bi, L; Kalia, R K; Vashishta, P ^[1]

---

1. Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy, Department of Computer Science, Louisiana State University, Baton Rouge, Louisiana 70803-4001 (United States)

Molecular dynamics simulations of porous silica in the density range 2.2--0.1 g/cm[sup 3] 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.

• DOE Contract Number: FG05-92ER45477
• OSTI ID: 6402109
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 71:1; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
360602 -- Other Materials-- Structure & Phase Studies
CHALCOGENIDES
COMPUTERIZED SIMULATION
CORRELATION FUNCTIONS
FABRICATION
FUNCTIONS
MATERIALS
OXIDES
OXYGEN COMPOUNDS
PARALLEL PROCESSING
PARAMETRIC ANALYSIS
PHASE TRANSFORMATIONS
POROSITY
POROUS MATERIALS
PROGRAMMING
SILICON COMPOUNDS
SILICON OXIDES
SIMULATION
STRUCTURE FACTORS