基于激光诱导的化气泡的分子动力学方法:桥梁实验和混合分析计算方法
Sasan Rezaee1, Ebrahim Kadivar1, Ould El Moctar1
1Institute of Sustainable and Autonomous Maritime Systems, University of Duisburg-Essen, Duisburg 47057, Germany.
Langmuir : the ACS journal of surfaces and colloids
|July 18, 2025
概括
这项研究引入了一种基于激光的分子动力学 (MD) 模型来模拟纳米泡,揭示了从核形成到崩的化动力学. 这些发现证实了模型的存在.
科学领域:
- 计算物理和化学计算物理和化学
- 材料科学 材料科学 材料科学
- 流体动力学 流体动力学
背景情况:
- 洞化现象至关重要,但在分子层面上进行研究具有挑战性.
- 现有的实验,分析和计算方法在捕捉详细的化动态,包括相位过渡方面存在局限性.
研究的目的:
- 引入和验证基于激光的分子动力学 (MD) 方法,使用粗粒度 (CG) 模型来研究分子层次的化动力学.
- 模拟和分析激光诱导的纳米泡的核形成,生长,崩和相位过渡.
主要方法:
- 基于对毫米级空洞化的实验观测,开发了激光-液体相互作用模型.
- 在粗粒度分子动力学 (CGMD) 模拟中实现分析模型.
- 在水中通过1 fJ激光脉冲诱导的纳米泡形成和演变的模拟.
主要成果:
- 激光脉冲产生热等离子体,导致纳米泡的形成和通过碰撞级联的球形膨胀.
- 模拟的纳米泡达到最大半径为5.26nm,在17ps内崩,随后观察到再生/崩周期.
- 蒸汽-液体间相 (0.8 nm厚度,0.1050.840 g/cm3密度),冷蒸发 (300315 K) 和蒸汽密度 (4.5×10−5 g/cm3) 的表征.
结论:
- 提出的基于MD的算法有效模拟激光诱导的化纳米泡,与实验数据保持一致.
- 该模型提供了分子层面的洞察力对化动态,包括相位过渡和相间特性.
- 突出了该算法的扩展到激素物种和激光辐射下的化学反应的全原子模拟的潜力.
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