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Kinetic Monte Carlo Simulation for Quantification of the Gel Point of Polymer Networks
Kinetic Monte Carlo Simulation for Quantification of the Gel Point of Polymer Networks
- Source :
- ACS Macro Letters. 6:1414-1419
- Publication Year :
- 2017
- Publisher :
- American Chemical Society (ACS), 2017.
-
Abstract
- Accurate prediction of the gel point for real polymer networks is a long-standing challenge in polymer chemistry and physics that is extremely important for applications of gels and elastomers. Here, kinetic Monte Carlo simulation is applied to simultaneously describe network topology and growth kinetics. By accounting for topological defects in the polymer networks, the simulation can quantitatively predict experimental gel point measurements without any fitting parameters. Gel point suppression becomes more severe as the primary loop fraction in the networks increases. A topological homomorphism theory mapping defects onto effective junctions is developed to qualitatively explain the origins of this effect, which accurately captures the gel point suppression in the low loop limit where cooperative effects between topological defects are small.
- Subjects :
- chemistry.chemical_classification
Gel point
Materials science
Polymers and Plastics
Organic Chemistry
02 engineering and technology
Polymer
010402 general chemistry
021001 nanoscience & nanotechnology
Elastomer
Network topology
01 natural sciences
0104 chemical sciences
Topological defect
Condensed Matter::Soft Condensed Matter
Inorganic Chemistry
Loop (topology)
chemistry
Materials Chemistry
Limit (mathematics)
Statistical physics
Kinetic Monte Carlo
0210 nano-technology
Subjects
Details
- ISSN :
- 21611653
- Volume :
- 6
- Database :
- OpenAIRE
- Journal :
- ACS Macro Letters
- Accession number :
- edsair.doi.dedup.....6c1570b6feda63ca7539ab25723b3c44
- Full Text :
- https://doi.org/10.1021/acsmacrolett.7b00586