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- Title
Natural Rubber with Polyhedral Oligomeric Silsesquioxane, Nanocomposites, and Hybrids Compared by Molecular Modeling.
- Authors
Martinez‐Pardo, Isaac; Shanks, Robert A.; Adhikari, Raju; Adhikari, Benu
- Abstract
Physical and chemical blends, that is nanocomposites and hybrids, respectively, of natural rubber (NR) and epoxidized natural rubber (ENR) with polyhedral oligomeric silsesquioxane (POS) at different concentrations are modeled and compared using amorphous cell molecular dynamics (ACMD) and a topology method similar to group additivity contribution methods. Pre‐calculations using topology methods are proven useful to determine the optimum number of atoms in ACMD that will predict equivalent reported experimental thermo‐mechanical properties. Densities at infinite relaxation time are used to estimate various thermo‐mechanical transitions using asymptotic and quadratic polynomial functions. Incorporation of POS increases the density and glass transition temperature (Tg). The results demonstrate that NR hybrids are preferred to nanocomposites for mechanical properties, though with ENR, Tg increase may be problematic and must be considered before choosing between composites or hybrids. Comparison of nanocomposites with hybrids of natural and epoxidized rubber with polyhedral oligomeric silsesquioxane (POS) by modeling, pre‐calculation of minimum polymerization degree, and an asymptotic function to estimate densities at infinite relaxation time, and reduce computational time. At optimal concentrations, POS is found to increase density, glass transition temperature (Tg), and mechanical properties. Hybrids are preferred over nanocomposites if Tg is carefully considered.
- Subjects
RUBBER; SILICONES; NANOCOMPOSITE materials; MOLECULAR models; GLASS transitions
- Publication
Macromolecular Theory & Simulations, 2019, Vol 28, Issue 1, pN.PAG
- ISSN
1022-1344
- Publication type
Article
- DOI
10.1002/mats.201800026