磁性ナノ粒子の前人未到のモデリングを可能にする新ツールを開発(New Tool Allows Unprecedented Modeling of Magnetic Nanoparticles)

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2022-03-11 ノースカロライナ州立大学(NCState)

ノースカロライナ州立大学の研究者らは、多機能磁性ナノ粒子のシミュレーションをかつてないほど詳細に行うことができる新しい計算ツールを開発しました。この成果は、ドラッグデリバリーやセンサー技術などの用途に使用される磁性ナノ粒子の開発を目的とした新しい研究への道を開くものです。

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磁性ナノ粒子のゼーマン配列と双極子集合体の全原子シミュレーション法 All-Atom Simulation Method for Zeeman Alignment and Dipolar Assembly of Magnetic Nanoparticles

Akhlak U. Mahmood and Yaroslava G. Yingling*

Publication Date:March 10, 2022 https://doi.org/10.1021/acs.jctc.1c01253
© 2022 American Chemical Society

Abstract

磁性ナノ粒子の前人未到のモデリングを可能にする新ツールを開発(New Tool Allows Unprecedented Modeling of Magnetic Nanoparticles)

Magnetic nanoparticles (MNPs) can organize into novel structures in solutions with excellent order and unique geometries. However, studies of the self-assembly of smaller MNPs are challenging due to a complicated interplay between external magnetic fields and van der Waals, electrostatic, dipolar, steric, and hydrodynamic interactions. Here, we present a novel all-atom molecular dynamics simulation method to enable detailed studies of the dynamics, self-assembly, structure, and properties of MNPs as a function of core sizes and shapes, ligand chemistry, solvent properties, and external field. We demonstrate the use and effectiveness of the model by simulating the self-assembly of oleic acid ligand-functionalized magnetite (Fe3O4) nanoparticles, with spherical and cubic shapes, into rings, lines, chains, and clusters under a uniform external magnetic field. We found that the long-range electrostatic interactions can favor the formation of a chain over a ring, the ligands promote MNP cluster growth, and the solvent can reduce the rotational diffusion of the MNPs. The algorithm has been parallelized to take advantage of multiple processors of a modern computer and can be used as a plugin for the popular simulation software LAMMPS to study the behavior of small MNPs and gain insights into the physics and chemistry of different magnetic assembly processes with atomistic details.

1700応用理学一般
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