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Abstract <p>The precise tailoring of hierarchical structures from bottom up is one of the pivotal objectives in modern nanomaterials design. Bioinspired systems that integrate organic ligands with inorganic nanoparticles present a promising avenue for the development of innovative functional material architectures. However, controlling their higher-level morphology from the bottom up still remains challenging due to a lack of a comprehensive understanding of the complex temporal and spatial interactions at lower levels. In this prospective, we shed light on the progress and opportunities for theoretical and computational studies to accelerate the advancement of this field, particularly through iterative collaboration with experiments. By discussing how theories and multiscale simulations are applied to systems that are assembled via distinctive driving forces, such as protein- and polymer-modified short-range non-DLVO forces, anisotropically decorated attractive patches, and entropically driven depletion forces, we demonstrate the power, flexibility, and promising future of computational approaches in achieving guided design of tunable nanomaterials.</p> Graphical abstract <p></p>

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Controlling tunable hybrid nanoparticle self-assembly via synergistically coupled computational and experimental approaches

  • 期刊论文

  • 发表日期：

    2026年3月3日

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  • Jianming Cui,
  • Katarina A. Wilson,
  • Xin Qi

摘要

Abstract

The precise tailoring of hierarchical structures from bottom up is one of the pivotal objectives in modern nanomaterials design. Bioinspired systems that integrate organic ligands with inorganic nanoparticles present a promising avenue for the development of innovative functional material architectures. However, controlling their higher-level morphology from the bottom up still remains challenging due to a lack of a comprehensive understanding of the complex temporal and spatial interactions at lower levels. In this prospective, we shed light on the progress and opportunities for theoretical and computational studies to accelerate the advancement of this field, particularly through iterative collaboration with experiments. By discussing how theories and multiscale simulations are applied to systems that are assembled via distinctive driving forces, such as protein- and polymer-modified short-range non-DLVO forces, anisotropically decorated attractive patches, and entropically driven depletion forces, we demonstrate the power, flexibility, and promising future of computational approaches in achieving guided design of tunable nanomaterials.

Graphical abstract