Natural rubber-SiO2 nanohybrids: interface structures and dynamics

Soft Matter
Md Abdul SattarArchita Patnaik

Abstract

Homogeneous dispersion of silica nanoparticles (SiO2 NPs) in natural rubber (NR) is a key challenge for engineering high-performance nanocomposites and elucidation of their structure on a molecular basis. Towards this, the present work devised a novel route for obtaining 3D self-assembled SiO2 NP-NR nanocomposites under aqueous conditions and in the presence of Mg2+, by establishing a molecular bridge that clamped the negatively charged NR and SiO2 colloidal particles with a favoured NR-SiO2 NP hetero-aggregation. The characteristic NR-SiO2 NP hetero-aggregates displayed a decreased heat capacity with increase in the SiO2 mass-fraction, implying a restricted NR chain mobility. Such changes in the interfacial layers were tapped by 29Si NMR, DFT calculations and molecular dynamics simulations towards a mechanistic understanding of the structure and dynamics of the NR/SiO2 NP hybrid. Simple models were used to illustrate basic ideas; specific electrostatic interactions such as ion-dipole and H-bonding interactions proved to be the driving forces for the organized assembly leading to the NR-SiO2 hetero-aggregate over the NR-NR or SiO2 NP-SiO2 NP homo-aggregate. Molecular dynamics simulation of the aqueous canonical ensemble of the ...Continue Reading

References

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Methods Mentioned

BETA
X-ray
NMR
differential scanning calorimetry
Differential
electron diffraction

Software Mentioned

Gaussian

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