Atomistic Modeling of the Generation of Metastable Nanoparticles and Surface Structures in Pulsed Laser Ablation in Liquids

液体中脉冲激光烧蚀中亚稳态纳米粒子和表面结构生成的原子建模

基本信息

批准号：
1663429
负责人：
Leonid Zhigilei
金额：
$ 34.98万
依托单位：
University of Virginia Main Campus
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-08-01 至 2022-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1663429&HistoricalAwards=false
关键词：
Atomistic Modeling Generation Metastable Nanoparticles

项目摘要

The generation of chemically clean and environmentally friendly nanoparticles through pulsed laser ablation in liquids has a number of advantages over conventional chemical synthesis methods and has evolved into a thriving research field attracting laboratory and industrial applications. This award supports fundamental research aimed at revealing, through advanced computer modeling and theoretical analysis, the mechanisms and kinetics of structural and phase transformations occurring in pulsed laser ablation in liquids. The emerging physical understanding of these phenomena will facilitate the development of new laser processing techniques capable of controlled generation of nanoparticles and surface structures with properties fine-tuned for biomedical, optical, photovoltaic, and sensing applications. This research will provide educational and training opportunities through the involvement of the participating students in high-performance parallel computing, and through broadening participation of U.S. university students in the Venice International School on Lasers in Materials Science.While, experimentally, the presence of the liquid environment has been demonstrated to strongly affect the nanoparticle size distributions and microstructure of laser-modified surfaces, the physical mechanisms of laser surface modification and ablation in liquids still remain elusive. This research will address the challenge of multi-scale computational modeling of laser ablation and processing in liquids by developing and applying an advanced computational model which combines a fully atomistic description of laser interactions with metal and semiconductor targets, a coarse-grained representation of liquid environment, and a continuum-level description of heat transfer from the irradiated surface. The simulations will target three interrelated focus areas: (1) study of the fundamental mechanisms of nanoparticle formation in pulsed laser ablation in liquids and evaluation of the dependences of various channels of nanoparticle formation on the irradiation conditions, properties of target material and liquid environment; (2) investigation of the ability of laser ablation in liquids to produce nanoparticles with unusual metastable structures, phase mixtures, and strong chemical supersaturation; and (3) analysis of the processes that control surface morphology and microstructure produced by laser processing in liquids. At the fundamental level, this study will provide unique insights into the material behavior far from equilibrium, under extreme conditions of ultrafast heating, cooling, and mechanical deformation.

通过在液体中进行脉冲激光烧蚀生成化学清洁且环保的纳米粒子，与传统的化学合成方法相比具有许多优势，并已发展成为一个吸引实验室和工业应用的蓬勃发展的研究领域。该奖项支持旨在通过先进的计算机建模和理论分析揭示液体中脉冲激光烧蚀中发生的结构和相变的机制和动力学的基础研究。对这些现象的新兴物理理解将促进新激光加工技术的发展，该技术能够控制纳米粒子和表面结构的生成，并针对生物医学、光学、光伏和传感应用进行微调。这项研究将通过让参与的学生参与高性能并行计算以及扩大威尼斯材料科学激光国际学校的美国大学生的参与来提供教育和培训机会。环境已被证明会强烈影响激光改性表面的纳米颗粒尺寸分布和微观结构，但液体中激光表面改性和烧蚀的物理机制仍然难以捉摸。这项研究将通过开发和应用先进的计算模型来解决液体中激光烧蚀和加工的多尺度计算建模的挑战，该模型结合了激光与金属和半导体目标相互作用的完全原子描述、液体环境的粗粒度表示，以及来自辐照表面的传热的连续体水平描述。模拟将针对三个相互关联的重点领域：（1）研究液体中脉冲激光烧蚀纳米颗粒形成的基本机制，评估纳米颗粒形成的各种通道对辐照条件、靶材性质和液体环境的依赖性； (2) 研究液体中激光烧蚀产生具有异常亚稳态结构、相混合物和强化学过饱和度的纳米颗粒的能力； (3) 分析控制液体中激光加工产生的表面形貌和微观结构的过程。在基础层面上，这项研究将为在超快加热、冷却和机械变形的极端条件下远离平衡的材料行为提供独特的见解。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Effect of a liquid environment on single-pulse generation of laser induced periodic surface structures and nanoparticles

液体环境对激光诱导周期性表面结构和纳米颗粒单脉冲生成的影响

DOI：
10.1039/d0nr00269k
发表时间：
2020-04
期刊：
Nanoscale
影响因子：
6.7
作者：
Shih, Cheng;Gnilitskyi, Iaroslav;Shugaev, Maxim V.;Skoulas, Evangelos;Stratakis, Emmanuel;Zhigilei, Leonid V.
通讯作者：
Zhigilei, Leonid V.

Computational study of laser fragmentation in liquid: Phase explosion, inverse Leidenfrost effect at the nanoscale, and evaporation in a nanobubble

液体中激光碎裂的计算研究：纳米尺度的相爆炸、逆莱顿弗罗斯特效应以及纳米气泡中的蒸发

DOI：
10.1007/s11433-021-1881-8
发表时间：
2022-05-25
期刊：
Science China Physics, Mechanics & Astronomy
影响因子：
0
作者：
Hao Huang;L. Zhigilei
通讯作者：
L. Zhigilei

Atomistic View of Laser Fragmentation of Gold Nanoparticles in a Liquid Environment

液体环境中金纳米颗粒激光碎裂的原子观

DOI：
10.1021/acs.jpcc.1c03146
发表时间：
2021-06
期刊：
The Journal of Physical Chemistry C
影响因子：
0
作者：
Huang, Hao;Zhigilei, Leonid V.
通讯作者：
Zhigilei, Leonid V.

Limited Elemental Mixing in Nanoparticles Generated by Ultrashort Pulse Laser Ablation of AgCu Bilayer Thin Films in a Liquid Environment: Atomistic Modeling and Experiments

液体环境中 AgCu 双层薄膜超短脉冲激光烧蚀产生的纳米颗粒中的有限元素混合：原子建模和实验

DOI：
10.1021/acs.jpcc.0c09970
发表时间：
2021-01
期刊：
The Journal of Physical Chemistry C
影响因子：
0
作者：
Shih, Cheng;Chen, Chaobo;Rehbock, Christoph;Tymoczko, Anna;Wiedwald, Ulf;Kamp, Marius;Schuermann, Ulrich;Kienle, Lorenz;Barcikowski, Stephan;Zhigilei, Leonid V.
通讯作者：
Zhigilei, Leonid V.

Experimental and computational study of the effect of 1 atm background gas on nanoparticle generation in femtosecond laser ablation of metals

1-atm 背景气体对飞秒激光金属烧蚀中纳米颗粒生成影响的实验和计算研究

DOI：
10.1016/j.apsusc.2017.11.190
发表时间：
2018-03
期刊：
Applied Surface Science
影响因子：
6.7
作者：
Wu, Han;Wu, Chengping;Zhang, Nan;Zhu, Xiaonong;Ma, Xiuquan;Zhigilei, Leonid V.
通讯作者：
Zhigilei, Leonid V.