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Natural Rubber with Polyhedral Oligomeric Silsesquioxane, Nanocomposites, and Hybrids Compared by Molecular Modeling
Author(s) -
MartinezPardo Isaac,
Shanks Robert A.,
Adhikari Raju,
Adhikari Benu
Publication year - 2019
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201800026
Subject(s) - silsesquioxane , natural rubber , nanocomposite , glass transition , materials science , molecular dynamics , relaxation (psychology) , amorphous solid , composite material , topology (electrical circuits) , polymer chemistry , chemical engineering , mathematics , polymer , computational chemistry , chemistry , organic chemistry , combinatorics , psychology , social psychology , engineering
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 ( T g ). The results demonstrate that NR hybrids are preferred to nanocomposites for mechanical properties, though with ENR, T g increase may be problematic and must be considered before choosing between composites or hybrids.