• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

使用Reaxff反应力场对有/无缺陷的铁纳米颗粒熔化进行分子动力学模拟。

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field.

作者信息

Sun Junlei, Liu Pingan, Wang Mengjun, Liu Junpeng

机构信息

College of Aerospace and Civil Engineering, Harbin Engineering University, Heilongjiang Province, Harbin City, China.

Key Laboratory of Dual Dielectric Power Technology, Hebei Hanguang Industry Co. Ltd, Handan, 056017, China.

出版信息

Sci Rep. 2020 Feb 25;10(1):3408. doi: 10.1038/s41598-020-60416-5.

DOI:10.1038/s41598-020-60416-5
PMID:32099061
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7042232/
Abstract

Molecular dynamics simulations are performed to study thermal properties of bulk iron material and Fe nanoparticles (FNP) by using a ReaxFF reactive force field. Thermodynamic and energy properties such as radial distribution function, Lindemann index and potential energy plots are adopted to study the melting behaviors of FNPs from 300 K to 2500 K. A step-heating method is introduced to obtain equilibrium melting points. Our results show ReaxFF force field is able to detect size effect in FNP melting no matter in energy or structure evolution aspect. Extra storage energy of FNPs caused by defects (0%-10%) is firstly studied in this paper: defects will not affect the melting point of FNPs directly but increase the system energy especially when temperature reaches the melting points.

摘要

通过使用ReaxFF反应力场进行分子动力学模拟，以研究块状铁材料和铁纳米颗粒（FNP）的热性质。采用诸如径向分布函数、林德曼指数和势能图等热力学和能量性质来研究FNP在300 K至2500 K温度范围内的熔化行为。引入了一种分步加热方法来获得平衡熔点。我们的结果表明，无论在能量还是结构演化方面，ReaxFF力场都能够检测到FNP熔化中的尺寸效应。本文首次研究了由缺陷（0%-10%）引起的FNP额外存储能量：缺陷不会直接影响FNP的熔点，但会增加系统能量，尤其是当温度达到熔点时。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/e15d7d639d27/41598_2020_60416_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/5291117fcd30/41598_2020_60416_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/fcd1b64db540/41598_2020_60416_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/5667e14dcb0b/41598_2020_60416_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/6a43f4e6069d/41598_2020_60416_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/9fe9c86dc808/41598_2020_60416_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/95e5cf24b519/41598_2020_60416_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/515a43ade5b5/41598_2020_60416_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/e15d7d639d27/41598_2020_60416_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/5291117fcd30/41598_2020_60416_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/fcd1b64db540/41598_2020_60416_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/5667e14dcb0b/41598_2020_60416_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/6a43f4e6069d/41598_2020_60416_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/9fe9c86dc808/41598_2020_60416_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/95e5cf24b519/41598_2020_60416_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/515a43ade5b5/41598_2020_60416_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/981b/7042232/e15d7d639d27/41598_2020_60416_Fig8_HTML.jpg

相似文献

1
Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field.使用Reaxff反应力场对有/无缺陷的铁纳米颗粒熔化进行分子动力学模拟。
Sci Rep. 2020 Feb 25;10(1):3408. doi: 10.1038/s41598-020-60416-5.
2
ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals.用于液态 Cu 和 Zr 金属分子动力学模拟的 ReaxFF 反应力场。
J Chem Phys. 2019 Sep 7;151(9):094503. doi: 10.1063/1.5112794.
3
Effect of Fe-O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics.铁-氧反应分子动力学对液态氧化铁性质的影响。
J Phys Chem A. 2023 Dec 7;127(48):10339-10355. doi: 10.1021/acs.jpca.3c06646. Epub 2023 Nov 20.
4
Molecular dynamics simulations of melting and sintering of Si nanoparticles: a comparison of different force fields and computational models.硅纳米颗粒熔化和烧结的分子动力学模拟：不同力场和计算模型的比较
Phys Chem Chem Phys. 2018 Jan 17;20(3):1707-1715. doi: 10.1039/c7cp07583a.
5
Modeling the sorption dynamics of NaH using a reactive force field.使用反应力场对氢化钠的吸附动力学进行建模。
J Chem Phys. 2008 Apr 28;128(16):164714. doi: 10.1063/1.2908737.
6
Phenomenology of the heating, melting and diffusion processes in Au nanoparticles.金纳米颗粒中加热、熔化和扩散过程的现象学
Phys Chem Chem Phys. 2021 Jan 21;23(2):1298-1307. doi: 10.1039/d0cp04442c.
7
Molecular dynamics simulations of melting and the glass transition of nitromethane.硝基甲烷熔化及玻璃化转变的分子动力学模拟
J Chem Phys. 2006 Apr 21;124(15):154504. doi: 10.1063/1.2174002.
8
Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina.使用反应力场研究金属和金属氧化物的熔点及晶体生长动力学：以铝和氧化铝为例。
J Chem Theory Comput. 2024 Sep 5;20(18):8190-201. doi: 10.1021/acs.jctc.4c00628.
9
Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation.发展和验证用于 Fe/Al/Ni 合金的 ReaxFF 反应力场：弹性常数、扩散和偏析的分子动力学研究。
J Phys Chem A. 2012 Dec 13;116(49):12163-74. doi: 10.1021/jp308507x. Epub 2012 Nov 30.
10
Simulations of the solid, liquid, and melting of 1-n-butyl-4-amino-1,2,4-triazolium bromide.1-正丁基-4-氨基-1,2,4-三唑溴化物的固体、液体及熔化过程模拟
J Phys Chem B. 2005 Sep 29;109(38):18127-34. doi: 10.1021/jp053613c.

引用本文的文献

1
Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina.使用反应力场研究金属和金属氧化物的熔点及晶体生长动力学：以铝和氧化铝为例。
J Chem Theory Comput. 2024 Sep 5;20(18):8190-201. doi: 10.1021/acs.jctc.4c00628.
2
Aqueous phase conversion of CO into acetic acid over thermally transformed MIL-88B catalyst.热转化 MIL-88B 催化剂上 CO 水相转化为乙酸。
Nat Commun. 2023 May 17;14(1):2821. doi: 10.1038/s41467-023-38506-5.
3
A Molecular Dynamics Study of Monomer Melt Properties of Cyanate Ester Monomer Melt Properties.
氰酸酯单体熔体性质的单体熔体性质的分子动力学研究。
Polymers (Basel). 2022 Mar 17;14(6):1219. doi: 10.3390/polym14061219.
4
Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials' Properties.采用混合伦纳德 - 琼斯势和阿克斯罗德 - 泰勒势对力场进行参数化以模拟材料特性。
Materials (Basel). 2021 Oct 24;14(21):6352. doi: 10.3390/ma14216352.