ArticleAdvanced materials (Deerfield Beach, Fla.)2015
Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties.
Article in Advanced materials (Deerfield Beach, Fla.), 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 129 citations in OpenAlex.
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- Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer-Nanoparticle Hybrid Systems.ACS omega · 2022Review
- Principles governing control of aggregation and dispersion of aqueous graphene oxide.Scientific reports · 2021Article
- Effect of Nanoparticles Surface Bonding and Aspect Ratio on Mechanical Properties of Highly Cross-Linked Epoxy Nanocomposites: Mesoscopic Simulations.Materials (Basel, Switzerland) · 2021Article
- Surface Charges Control the Structure and Properties of Layered Nanocomposite of Cellulose Nanofibrils and Clay Platelets.ACS applied materials & interfaces · 2021Article
- From digital hype to analogue reality: Universal simulation beyond the quantum and exascale eras.Journal of computational science · 2020Article
- Multiscale computing for science and engineering in the era of exascale performance.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2019Article
- Mastering the scales: a survey on the benefits of multiscale computing software.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2019Article
- The heterogeneous multiscale method applied to inelastic polymer mechanics.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2019Article
- Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites.ACS omega · 2018Article
- Polymer-Based Black Phosphorus (bP) Hybrid Materials by in Situ Radical Polymerization: An Effective Tool To Exfoliate bP and Stabilize bP Nanoflakes.Chemistry of materials : a publication of the American Chemical Society · 2018Article
- Hydroxyl-triggered fluorescence for location of inorganic materials in polymer-matrix composites.Chemical science · 2018Article
- Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups.The journal of physical chemistry. C, Nanomaterials and interfaces · 2017Article
- Review
- Big data need big theory too.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2016Review
- Fluorescence microscopy as an alternative to electron microscopy for microscale dispersion evaluation of organic-inorganic composites.Nature communications · 2016Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A quantitative description is presented of the dynamical process of polymer intercalation into clay tactoids and the ensuing aggregation of polymer-entangled tactoids into larger structures, obtaining various characteristics of these nanocomposites, including clay-layer spacings, out-of-plane clay-sheet bending energies, X-ray diffractograms, and materials properties. This model of clay-polymer interactions is based on a three-level approach, which uses quantum mechanical and atomistic descriptions to derive a coarse-grained yet chemically specific representation that can resolve processes on hitherto inaccessible length and time scales. The approach is applied to study collections of clay mineral tactoids interacting with two synthetic polymers, poly(ethylene glycol) and poly(vinyl alcohol). The controlled behavior of layered materials in a polymer matrix is centrally important for many engineering and manufacturing applications. This approach opens up a route to computing the properties of complex soft materials based on knowledge of their chemical composition, molecular structure, and processing conditions.
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