Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media.

IF 2.6 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Beilstein Journal of Nanotechnology Pub Date : 2024-08-07 eCollection Date: 2024-01-01 DOI:10.3762/bjnano.15.81
Evangelos Voyiatzis, Eugenia Valsami-Jones, Antreas Afantitis
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引用次数: 0

Abstract

The thermal response of gold and platinum spherical nanoparticles (NPs) upon cooling is studied through atomistic molecular dynamics simulations. The goal is to identify the morphological transformations occurring in the nanomaterials as well as to quantify their dependence on temperature, chemistry, and NP size. For diameters smaller than 3 nm, the transition temperature from a melted/amorphous to a highly crystalline state varies considerably with NP size. For larger NPs, the transition temperature is almost diameter-independent, yet it differs considerably from the transition temperature of the respective bulk materials. The platinum NPs possess a higher level of crystallinity than the gold counterparts under the same conditions because of the stronger cohesive forces that drive the crystallization process. This observation is also supported by the simulated X-ray powder diffraction patterns of the nanomaterials. The larger NPs have a multifaceted crystal surface, and their shape remains almost constant regardless of temperature variations. The smaller NPs have a smoother and more spherical surface, and their shape varies greatly with temperature. By studying the variation of nano-descriptors commonly employed in QSAR models, a qualitative picture of the NPs' toxicity and reactivity emerges: Small/hot NPs are likely more toxic than their large/cold counterparts. Because of the small size of the NPs considered, the observed structural modifications are challenging to be studied by experimental techniques. The present approach can be readily employed to study other metallic and metal oxide nanomaterials.

对金和铂纳米粒子形态动力学的原子洞察:真空和水介质中的 MD 模拟。
通过原子分子动力学模拟研究了金和铂球形纳米粒子(NPs)冷却时的热反应。目的是确定纳米材料中发生的形态转变,并量化它们与温度、化学性质和 NP 尺寸的关系。对于直径小于 3 纳米的纳米粒子,从熔融/非晶态到高结晶态的转变温度随纳米粒子尺寸的变化而变化很大。对于较大的纳米粒子,过渡温度几乎与直径无关,但与相应块体材料的过渡温度有很大差异。在相同条件下,铂 NPs 比金 NPs 具有更高的结晶度,这是因为铂 NPs 在结晶过程中具有更强的内聚力。纳米材料的模拟 X 射线粉末衍射图样也支持这一观察结果。较大的 NP 具有多面的晶体表面,无论温度如何变化,其形状几乎保持不变。较小的 NP 表面更光滑、更球形,其形状随温度变化很大。通过研究 QSAR 模型中常用的纳米描述符的变化,可以定性地了解 NPs 的毒性和反应性:小/热的 NPs 可能比大/冷的 NPs 毒性更强。由于所考虑的 NPs 尺寸较小,观察到的结构变化难以通过实验技术进行研究。本方法可用于研究其他金属和金属氧化物纳米材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Beilstein Journal of Nanotechnology
Beilstein Journal of Nanotechnology NANOSCIENCE & NANOTECHNOLOGY-MATERIALS SCIENCE, MULTIDISCIPLINARY
CiteScore
5.70
自引率
3.20%
发文量
109
审稿时长
2 months
期刊介绍: The Beilstein Journal of Nanotechnology is an international, peer-reviewed, Open Access journal. It provides a unique platform for rapid publication without any charges (free for author and reader) – Platinum Open Access. The content is freely accessible 365 days a year to any user worldwide. Articles are available online immediately upon publication and are publicly archived in all major repositories. In addition, it provides a platform for publishing thematic issues (theme-based collections of articles) on topical issues in nanoscience and nanotechnology. The journal is published and completely funded by the Beilstein-Institut, a non-profit foundation located in Frankfurt am Main, Germany. The editor-in-chief is Professor Thomas Schimmel – Karlsruhe Institute of Technology. He is supported by more than 20 associate editors who are responsible for a particular subject area within the scope of the journal.
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