Details
| Original language | English |
|---|---|
| Pages (from-to) | 356-365 |
| Number of pages | 10 |
| Journal | Journal of Sol-Gel Science and Technology |
| Volume | 63 |
| Issue number | 3 |
| Publication status | Published - 15 May 2012 |
Abstract
ORMOCER®s are an outstanding class of hybrid materials due to their tuneable properties, e.g. hardness, resistivity and refractive index. These materials are well-characterized with regard to their macroscopic properties, but understanding the system at the atomistic level still remains challenging. Understanding the material formation process at this level becomes especially important when three-dimensional nanoscale patterns are generated employing processes as laser-based multi-photon polymerization. We have developed an atomistic model based on the COMPASS forcefield to simulate the reference system ORMOCER®-I. We chose representative compositions for the condensation reaction product as well as for the organically cross-linked polymerized product. In the first part of the study, the results of forcefield validation experiments and the development of the atomistic model for ORMOCER®s are presented. The second part contains the results from molecular dynamics simulations at room temperature and under periodic boundary conditions, performed in order to test the feasibility of our model. The densities of the simulated materials are in very good agreement with experimentally determined densities for the unpolymerized as well as for the polymerized state, respectively.
Keywords
- Modeling, Molecular dynamics, Organic-inorganic hybrid materials, ORMOCER
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Ceramics and Composites
- Chemistry(all)
- Materials Science(all)
- Biomaterials
- Physics and Astronomy(all)
- Condensed Matter Physics
- Materials Science(all)
- Materials Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Journal of Sol-Gel Science and Technology, Vol. 63, No. 3, 15.05.2012, p. 356-365.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Towards an atomistic model for ORMOCER®-I
T2 - Application of forcefield methods
AU - Fessel, Sebastian
AU - Schneider, Andreas M.
AU - Steenhusen, Sönke
AU - Houbertz, Ruth
AU - Behrens, Peter
N1 - Funding information: Acknowledgments The financial support of the Deutsche Forschungsgemeinschaft (DFG) within the priority program 1327 ‘‘sub-100 nm structures’’ is gratefully acknowledged. The authors would like to thank the cooperation partners F. Burmeister, S. Nolte, A. Tünnermann and U.D. Zeitner at the Friedrich-Schiller University of Jena for fruitful discussion.
PY - 2012/5/15
Y1 - 2012/5/15
N2 - ORMOCER®s are an outstanding class of hybrid materials due to their tuneable properties, e.g. hardness, resistivity and refractive index. These materials are well-characterized with regard to their macroscopic properties, but understanding the system at the atomistic level still remains challenging. Understanding the material formation process at this level becomes especially important when three-dimensional nanoscale patterns are generated employing processes as laser-based multi-photon polymerization. We have developed an atomistic model based on the COMPASS forcefield to simulate the reference system ORMOCER®-I. We chose representative compositions for the condensation reaction product as well as for the organically cross-linked polymerized product. In the first part of the study, the results of forcefield validation experiments and the development of the atomistic model for ORMOCER®s are presented. The second part contains the results from molecular dynamics simulations at room temperature and under periodic boundary conditions, performed in order to test the feasibility of our model. The densities of the simulated materials are in very good agreement with experimentally determined densities for the unpolymerized as well as for the polymerized state, respectively.
AB - ORMOCER®s are an outstanding class of hybrid materials due to their tuneable properties, e.g. hardness, resistivity and refractive index. These materials are well-characterized with regard to their macroscopic properties, but understanding the system at the atomistic level still remains challenging. Understanding the material formation process at this level becomes especially important when three-dimensional nanoscale patterns are generated employing processes as laser-based multi-photon polymerization. We have developed an atomistic model based on the COMPASS forcefield to simulate the reference system ORMOCER®-I. We chose representative compositions for the condensation reaction product as well as for the organically cross-linked polymerized product. In the first part of the study, the results of forcefield validation experiments and the development of the atomistic model for ORMOCER®s are presented. The second part contains the results from molecular dynamics simulations at room temperature and under periodic boundary conditions, performed in order to test the feasibility of our model. The densities of the simulated materials are in very good agreement with experimentally determined densities for the unpolymerized as well as for the polymerized state, respectively.
KW - Modeling
KW - Molecular dynamics
KW - Organic-inorganic hybrid materials
KW - ORMOCER
UR - http://www.scopus.com/inward/record.url?scp=84875420050&partnerID=8YFLogxK
U2 - 10.1007/s10971-012-2794-7
DO - 10.1007/s10971-012-2794-7
M3 - Article
AN - SCOPUS:84875420050
VL - 63
SP - 356
EP - 365
JO - Journal of Sol-Gel Science and Technology
JF - Journal of Sol-Gel Science and Technology
SN - 0928-0707
IS - 3
ER -