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<p>Hollow mesoporous silica microspheres (HMSS) represent a novel class of inorganic silica materials characterized by a unique hollow structure, high specific surface area, and well-ordered pore structure. These features have demonstrated significant potential for the efficient adsorption and separation of radioactive nuclides. In this study, molecular dynamics simulations were first employed to systematically investigate the adsorption and diffusion behaviors of UO<sub>2</sub><sup>2</sup>⁺, NO<sub>3</sub><sup>−</sup>, and H<sub>2</sub>O in HMSS with different pore sizes. The simulation results were analyzed using density distribution, radial distribution function (RDF), mean square displacement (MSD), and diffusion coefficient. Guided by the pore size effects revealed through simulations, HMSS with tailored pore structures were rationally designed and synthesized. Comparative adsorption experiments were conducted with typical mesoporous materials MCM-41 and SBA-15 to systematically evaluate the influence of pore size on U(VI) adsorption performance. This study comprehensively utilized experimental characterization techniques such as XRD, FT-IR, XPS and SEM, and combined with the thermodynamic and kinetic information obtained from molecular dynamics simulations to deeply reveal the adsorption and diffusion mechanisms of U(VI) in mesoporous silicon materials with different pore sizes at the atomic scale. This work provides a solid theoretical foundation and experimental support for the rational design of high-performance adsorbents for nuclear waste treatment applications.</p>

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The combination of molecular dynamics simulation and experiment guided synthesis of hollow mesoporous silica microspheres and analysis the influences of pore structure change on U(VI) adsorption

  • 期刊论文

  • 发表日期：

    2026年4月11日

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  • Jialei Wang,
  • Rui Wang,
  • Jingsong Wang

摘要

Hollow mesoporous silica microspheres (HMSS) represent a novel class of inorganic silica materials characterized by a unique hollow structure, high specific surface area, and well-ordered pore structure. These features have demonstrated significant potential for the efficient adsorption and separation of radioactive nuclides. In this study, molecular dynamics simulations were first employed to systematically investigate the adsorption and diffusion behaviors of UO22⁺, NO3−, and H2O in HMSS with different pore sizes. The simulation results were analyzed using density distribution, radial distribution function (RDF), mean square displacement (MSD), and diffusion coefficient. Guided by the pore size effects revealed through simulations, HMSS with tailored pore structures were rationally designed and synthesized. Comparative adsorption experiments were conducted with typical mesoporous materials MCM-41 and SBA-15 to systematically evaluate the influence of pore size on U(VI) adsorption performance. This study comprehensively utilized experimental characterization techniques such as XRD, FT-IR, XPS and SEM, and combined with the thermodynamic and kinetic information obtained from molecular dynamics simulations to deeply reveal the adsorption and diffusion mechanisms of U(VI) in mesoporous silicon materials with different pore sizes at the atomic scale. This work provides a solid theoretical foundation and experimental support for the rational design of high-performance adsorbents for nuclear waste treatment applications.