Abstract
We introduce a design of experiments (DOE) methodology to the optimization of a-SiO2 structures using classical molecular dynamics (MD) simulations. This approach produces defect-free systems in good agreement with experimental results of radial distribution functions and angular distribution functions. Application of DOE techniques allows systematic development of optimal MD simulation sequences of amorphous structures. A DOE approach allows control over the number of defects in the sample, as well as other properties, which may not be possible simply by maximizing annealing time and minimizing the cooling rate. In addition, DOE statistical analysis can give detailed insight into the dependences between preparation parameters and the properties of the samples so generated. For some response values, analytical forms have been fit, while for some other responses, accurate mapping on a space of affecting parameters has been performed. Although our investigation is restricted to the generation of a-SiO2 structures, the approach is very general and can be effectively used for development and optimization of arbitrary amorphous systems.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 337-356 |
| Number of pages | 20 |
| Journal | Modelling and Simulation in Materials Science and Engineering |
| Volume | 12 |
| Issue number | 2 |
| DOIs | |
| State | Published - Mar 2004 |
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ASJC Scopus subject areas
- Materials Science(all)
- Physics and Astronomy (miscellaneous)
- Modeling and Simulation
Cite this
Application of design of experiments methodology to optimization of classical molecular dynamics generation of amorphous SiO2 structure. / Chagarov, Evgueni; Adams, James; Kieffer, John.
In: Modelling and Simulation in Materials Science and Engineering, Vol. 12, No. 2, 03.2004, p. 337-356.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Application of design of experiments methodology to optimization of classical molecular dynamics generation of amorphous SiO2 structure
AU - Chagarov, Evgueni
AU - Adams, James
AU - Kieffer, John
PY - 2004/3
Y1 - 2004/3
N2 - We introduce a design of experiments (DOE) methodology to the optimization of a-SiO2 structures using classical molecular dynamics (MD) simulations. This approach produces defect-free systems in good agreement with experimental results of radial distribution functions and angular distribution functions. Application of DOE techniques allows systematic development of optimal MD simulation sequences of amorphous structures. A DOE approach allows control over the number of defects in the sample, as well as other properties, which may not be possible simply by maximizing annealing time and minimizing the cooling rate. In addition, DOE statistical analysis can give detailed insight into the dependences between preparation parameters and the properties of the samples so generated. For some response values, analytical forms have been fit, while for some other responses, accurate mapping on a space of affecting parameters has been performed. Although our investigation is restricted to the generation of a-SiO2 structures, the approach is very general and can be effectively used for development and optimization of arbitrary amorphous systems.
AB - We introduce a design of experiments (DOE) methodology to the optimization of a-SiO2 structures using classical molecular dynamics (MD) simulations. This approach produces defect-free systems in good agreement with experimental results of radial distribution functions and angular distribution functions. Application of DOE techniques allows systematic development of optimal MD simulation sequences of amorphous structures. A DOE approach allows control over the number of defects in the sample, as well as other properties, which may not be possible simply by maximizing annealing time and minimizing the cooling rate. In addition, DOE statistical analysis can give detailed insight into the dependences between preparation parameters and the properties of the samples so generated. For some response values, analytical forms have been fit, while for some other responses, accurate mapping on a space of affecting parameters has been performed. Although our investigation is restricted to the generation of a-SiO2 structures, the approach is very general and can be effectively used for development and optimization of arbitrary amorphous systems.
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UR - http://www.scopus.com/inward/citedby.url?scp=1642392581&partnerID=8YFLogxK
U2 - 10.1088/0965-0393/12/2/013
DO - 10.1088/0965-0393/12/2/013
M3 - Article
VL - 12
SP - 337
EP - 356
JO - Modelling and Simulation in Materials Science and Engineering
JF - Modelling and Simulation in Materials Science and Engineering
SN - 0965-0393
IS - 2
ER -