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  1. Abstract Highlights

    Nanodiamond with a spherical structure had better dispersion characteristics.

    Cylindrical carbon nanotube and planar graphene tended to agglomerate.

    Nanodiamond reinforced nanocomposites had better abrasion resistance.

    Carbon nanotube reinforced nanocomposites had better tensile properties.

    Carboxymethyl cellulose functionalization was valid for all three nanofillers.

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  2. By employing coarse-grained (CG) molecular dynamics (MD) simulations, this study aims to investigate the thermomechanical behaviors of graphene-reinforced conjugated polymer nanocomposites at a fundamental molecular level.

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    Free, publicly-accessible full text available November 2, 2024
  3. This study explores the tensile behavior and dynamical heterogeneity of sodium montmorillonite under extreme conditions using molecular dynamics simulations, providing insights to advance the development of clay minerals for engineering applications.

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    Free, publicly-accessible full text available October 10, 2024
  4. Free, publicly-accessible full text available September 26, 2024
  5. This study employs all-atomistic (AA) molecular dynamics (MD) simulations to investigate the crystallization and melting behavior of polar and nonpolar polymer chains on monolayers of graphene and graphene oxide (GO). Polyvinyl alcohol (PVA) and polyethylene (PE) are used as representative polar and nonpolar polymers, respectively. A modified order parameter is introduced to quantify the degree of two-dimensional (2D) crystallization of polymer chains. Our results show that PVA and PE chains exhibit significantly different crystallization behavior. PVA chains tend to form a more rounded, denser, and folded-stemmed lamellar structure, while PE chains tend to form an elongated straight pattern. The presence of oxidation groups on the GO substrate reduces the crystallinity of both PVA and PE chains, which is derived from the analysis of modified order parameter. Meanwhile, the crystallization patterns of polymer chains are influenced by the percentage, chemical components, and distribution of the oxidation groups. In addition, our study reveals that 2D crystalized polymer chains exhibit different melting behavior depending on their polarity. PVA chains exhibit a more molecular weight-dependent melting temperature than PE chains, which have a lower melting temperature and are relatively insensitive to molecular weight. These findings highlight the critical role of substrate and chain polarity in the crystallization and melting of polymer chains. Overall, our study provides valuable insights into the design of graphene-based polymer heterostructures and composites with tailored properties. 
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    Free, publicly-accessible full text available July 27, 2024
  6. The fracture mechanics of cellulose nanocrystal (CNC) thin films are strongly dependent on their alignment direction relative to the loading direction.

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