Details
| Original language | English |
|---|---|
| Pages (from-to) | 813-818 |
| Number of pages | 6 |
| Journal | Materials Science Forum |
| Volume | 228-231 |
| Issue number | PART 2 |
| Publication status | Published - Dec 1996 |
| Externally published | Yes |
Abstract
The framework geometry of different silica sodalites was determined by means of powder X-ray RIETVELD refinement. The results were used to create starting models for molecular and structural modeling. The structure of trioxane silica sodalite is known from single crystal structure refinement and was used to test the reliability of the employed forcefield. According to these results, structural properties and dynamical behaviour of two other sodalites where less experimental information is available, were modeled.
Keywords
- Minimization, Molecular Dynamics, RIETVELD Refinement, Silica Sodalite
ASJC Scopus subject areas
- Materials Science(all)
- General Materials Science
- Physics and Astronomy(all)
- Condensed Matter Physics
- Engineering(all)
- Mechanics of Materials
- Engineering(all)
- Mechanical Engineering
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In: Materials Science Forum, Vol. 228-231, No. PART 2, 12.1996, p. 813-818.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Structure and dynamics of organic molecules in a sodalite matrix
T2 - A combined molecular modeling and RIETVELD refinement approach
AU - Schneider, A. M.
AU - Behrens, P.
PY - 1996/12
Y1 - 1996/12
N2 - The framework geometry of different silica sodalites was determined by means of powder X-ray RIETVELD refinement. The results were used to create starting models for molecular and structural modeling. The structure of trioxane silica sodalite is known from single crystal structure refinement and was used to test the reliability of the employed forcefield. According to these results, structural properties and dynamical behaviour of two other sodalites where less experimental information is available, were modeled.
AB - The framework geometry of different silica sodalites was determined by means of powder X-ray RIETVELD refinement. The results were used to create starting models for molecular and structural modeling. The structure of trioxane silica sodalite is known from single crystal structure refinement and was used to test the reliability of the employed forcefield. According to these results, structural properties and dynamical behaviour of two other sodalites where less experimental information is available, were modeled.
KW - Minimization
KW - Molecular Dynamics
KW - RIETVELD Refinement
KW - Silica Sodalite
UR - http://www.scopus.com/inward/record.url?scp=0030401429&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0030401429
VL - 228-231
SP - 813
EP - 818
JO - Materials Science Forum
JF - Materials Science Forum
SN - 0255-5476
IS - PART 2
ER -