Computational studies of polymer nanocomposites from mineral clays
Polymer nanocomposites have attracted considerable interest and investment in research and development worldwide in the past decade. Clay minerals are regarded as promising precursors for nanoparticles due to their unique layered structure, rich intercalation chemistry and low cost. This project aims to investigate, by means of molecular modelling techniques, the fundamentals of organoclays and polymer nanocomposites, in particular, their interfacial molecular structure and interactions. Such fundamental understanding will provide a guideline for the surface modification of clays, the dispersion of clay platelets in the target polymer matrix as well as the design, manufacturing and property controlling of polymer nanocomposites.
Research highlights
The structure, dynamics and interaction of organoclays and intercalated polymer nanocomposites were studied by molecular dynamics (MD) simulation. The effects of various factors (i.e., clay charge deficiency and surfactant type and chain length) were examined. This work provided useful information for the design and fabrication of clay nanofiller and polymer nanocomposites. Recently, the atomistic models of exfoliated polymer nanocomposite have been developed, which will be used to study their interfacial structure, molecular interaction and mechanical behaviours (e.g., nanoindentation, nanoscratch, nanoimpact).
In addition, density functional theory (DFT) was used to study various aspects of different nanostructured materials, such as: (i) the quantum effect of core-shell M/Fe2O3 (M=Au, Pt, Pd) nanoparticle and its effect on guest molecular adsorption; (ii) the adsorption of methane on M/Al2O3 (M=Ni, Fe, Ni/Fe) catalysts; and (iii) the structural optimisation of CuO/CeO2 catalyst.
Future plans and directions
Exfoliated polymer nanocomposites show the most improved properties. As an extension of previous work on intercalated nanostructure, our future work will shift to exfoliated polymer nanocomposites. We will study quantitatively their interfacial interactions and structures. More importantly, we are going to study their mechanical properties, establish the structure-property relationship and develop strategies for structural control and property optimisation. In addition, future studies will continue on the above nanostructured materials, including the core shell M/Fe2O3 nanoparticle, M/Al2O3 catalyst, and CuO/CeO2 catalyst.
Collaborations
Name |
Organisation |
Prof D. Paul |
University of Texas at Austin |
