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通过贝叶斯优化加速设计多层上转换纳米粒子的设计.

Xiaojing Xia1, Eric Sivonxay2, Brett A Helms1

  • 1The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Nano letters
|December 1, 2023
PubMed
概括
此摘要是机器生成的。

贝叶斯优化 (BO) 加快了更明亮的胺化纳米粒子 (UCNPs) 的设计. 这种自动化工作流显著提高紫外线和紫外线的辐射,用于先进的应用.

关键词:
贝叶斯的优化是贝叶斯的优化.动力蒙特卡罗蒙特卡罗运动机器学习是机器学习.上方转换纳米粒子

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科学领域:

  • 材料科学 材料科学 材料科学
  • 纳米技术纳米技术
  • 光子学 是一个光子学.

背景情况:

  • 兰化物化纳米粒子 (UCNPs) 呈现光子向上转换,这对于成像,光电子和增材制造中的应用至关重要.
  • 核心/外异构增强UCNP亮度,但优化其复杂的组成和结构参数是具有挑战性的.

研究的目的:

  • 采用贝叶斯优化 (BO) 来发现具有增强紫外线和紫外线辐射的多UCNP的设计规则.
  • 通过自动化工作流来加快UCNP光学属性的优化.

主要方法:

  • 利用贝叶斯优化 (BO) 来指导多层UCNP结构的代设计.
  • 采用动力蒙特卡洛模拟来预测UCNP选定的候选人的发射光谱.

主要成果:

  • 在22次代中实现了Yb3+/Er3+编码的UCNP的亮度增加10倍.
  • 在40次代中实现了Yb3+/Er3+/Tm3+编码的UCNP的亮度增加了110倍.
  • 在紫外线和紫外线发射中显著增强.

结论:

  • 贝叶斯优化为设计高性能UCNP提供了高效的自动化工作流.
  • 这种方法可以加速发现具有定制光学特性的新型UCNP.
  • 工作流可扩展到更复杂的UCNP结构,促进未来的材料开发.