Details
| Original language | English |
|---|---|
| Pages (from-to) | 195-204 |
| Number of pages | 10 |
| Journal | Journal of Sol-Gel Science and Technology |
| Volume | 81 |
| Issue number | 1 |
| Early online date | 15 Sept 2016 |
| Publication status | Published - Jan 2017 |
Abstract
Abstract: Inorganic–organic hybrid polymers are promising alternatives to simple organic polymers. They combine the advantages of organic and inorganic components in one homogeneous material, which can be adjusted to match sophisticated demands for various possible applications ranging from soft silicones to hard hybrid ceramics. Typically, the inorganic network is formed by a sol-gel reaction whereas the organic network is built by a polymerization reaction. Due to their complex architecture on a molecular level, it is often impossible to experimentally obtain information on the atomistic structures of such hybrid materials. In this work, we validate the all-atom COMPASS force field for the simulation of such materials on the basis of a simplified test system with (methacryloyloxymethyl)dimethylethoxysilane as a precursor; which has only one functionality for inorganic condensation, building only one defined condensation product in the sol-gel reaction. The force field was validated based on the experimentally determined single crystal structure of this condensation product and the calculation of its glass transition and melting temperatures by molecular dynamics. The prediction of fluid densities was validated on liquids of the precursor and the condensation product. The validated force field is applied to demonstrate the influence of inorganic cross-linking in the resulting polymer on a simplified network model. Graphical Abstract: [InlineMediaObject not available: see fulltext.]
Keywords
- Compass, Force field validation, Inorganic–organic hybrid polymer, Molecular dynamics, Ormocer, Simulation
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Ceramics and Composites
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- Biomaterials
- Physics and Astronomy(all)
- Condensed Matter Physics
- Materials Science(all)
- Materials Chemistry
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In: Journal of Sol-Gel Science and Technology, Vol. 81, No. 1, 01.2017, p. 195-204.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Validation of the COMPASS force field for complex inorganic–organic hybrid polymers
AU - Asche, Thomas S.
AU - Behrens, Peter
AU - Schneider, Andreas M.
N1 - Publisher Copyright: © 2016, Springer Science+Business Media New York.
PY - 2017/1
Y1 - 2017/1
N2 - Abstract: Inorganic–organic hybrid polymers are promising alternatives to simple organic polymers. They combine the advantages of organic and inorganic components in one homogeneous material, which can be adjusted to match sophisticated demands for various possible applications ranging from soft silicones to hard hybrid ceramics. Typically, the inorganic network is formed by a sol-gel reaction whereas the organic network is built by a polymerization reaction. Due to their complex architecture on a molecular level, it is often impossible to experimentally obtain information on the atomistic structures of such hybrid materials. In this work, we validate the all-atom COMPASS force field for the simulation of such materials on the basis of a simplified test system with (methacryloyloxymethyl)dimethylethoxysilane as a precursor; which has only one functionality for inorganic condensation, building only one defined condensation product in the sol-gel reaction. The force field was validated based on the experimentally determined single crystal structure of this condensation product and the calculation of its glass transition and melting temperatures by molecular dynamics. The prediction of fluid densities was validated on liquids of the precursor and the condensation product. The validated force field is applied to demonstrate the influence of inorganic cross-linking in the resulting polymer on a simplified network model. Graphical Abstract: [InlineMediaObject not available: see fulltext.]
AB - Abstract: Inorganic–organic hybrid polymers are promising alternatives to simple organic polymers. They combine the advantages of organic and inorganic components in one homogeneous material, which can be adjusted to match sophisticated demands for various possible applications ranging from soft silicones to hard hybrid ceramics. Typically, the inorganic network is formed by a sol-gel reaction whereas the organic network is built by a polymerization reaction. Due to their complex architecture on a molecular level, it is often impossible to experimentally obtain information on the atomistic structures of such hybrid materials. In this work, we validate the all-atom COMPASS force field for the simulation of such materials on the basis of a simplified test system with (methacryloyloxymethyl)dimethylethoxysilane as a precursor; which has only one functionality for inorganic condensation, building only one defined condensation product in the sol-gel reaction. The force field was validated based on the experimentally determined single crystal structure of this condensation product and the calculation of its glass transition and melting temperatures by molecular dynamics. The prediction of fluid densities was validated on liquids of the precursor and the condensation product. The validated force field is applied to demonstrate the influence of inorganic cross-linking in the resulting polymer on a simplified network model. Graphical Abstract: [InlineMediaObject not available: see fulltext.]
KW - Compass
KW - Force field validation
KW - Inorganic–organic hybrid polymer
KW - Molecular dynamics
KW - Ormocer
KW - Simulation
UR - http://www.scopus.com/inward/record.url?scp=84988431034&partnerID=8YFLogxK
U2 - 10.1007/s10971-016-4185-y
DO - 10.1007/s10971-016-4185-y
M3 - Article
AN - SCOPUS:84988431034
VL - 81
SP - 195
EP - 204
JO - Journal of Sol-Gel Science and Technology
JF - Journal of Sol-Gel Science and Technology
SN - 0928-0707
IS - 1
ER -