二维材料研究与设计中的多尺度计算建模技术:最新进展、挑战与机遇

IF 4.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY 2D Materials Pub Date : 2024-09-09 DOI:10.1088/2053-1583/ad63b6
Mohsen Asle Zaeem, Siby Thomas, Sepideh Kavousi, Ning Zhang, Tanmoy Mukhopadhyay, Avik Mahata
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引用次数: 0

摘要

本文概述了用于研究和设计二维(2D)材料的多尺度计算建模技术的最新进展、挑战和机遇。我们讨论了计算建模在理解二维材料的结构和性能方面的作用,随后综述了有助于合成二维材料的各种长度尺度模型。我们介绍了用于研究和设计二维材料的多尺度计算技术的集成,包括密度泛函理论、分子动力学、相场建模、基于连续介质的分子力学和机器学习。研究重点是为新兴二维材料量身定制的建模技术的最新进展、挑战和未来前景。主要挑战包括准确捕捉各种尺度和环境下的复杂行为。与此相反,机遇在于提高预测能力,加速材料的发现,应用领域涵盖电子学、光子学、能量存储、催化和纳米机械装置。通过本综述,我们希望为二维材料多尺度计算建模与仿真的未来研究提供一个路线图。
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Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities
This article provides an overview of recent advances, challenges, and opportunities in multiscale computational modeling techniques for study and design of two-dimensional (2D) materials. We discuss the role of computational modeling in understanding the structures and properties of 2D materials, followed by a review of various length-scale models aiding in their synthesis. We present an integration of multiscale computational techniques for study and design of 2D materials, including density functional theory, molecular dynamics, phase-field modeling, continuum-based molecular mechanics, and machine learning. The study focuses on recent advancements, challenges, and future prospects in modeling techniques tailored for emerging 2D materials. Key challenges include accurately capturing intricate behaviors across various scales and environments. Conversely, opportunities lie in enhancing predictive capabilities to accelerate materials discovery for applications spanning from electronics, photonics, energy storage, catalysis, and nanomechanical devices. Through this comprehensive review, our aim is to provide a roadmap for future research in multiscale computational modeling and simulation of 2D materials.
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来源期刊
2D Materials
2D Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
10.70
自引率
5.50%
发文量
138
审稿时长
1.5 months
期刊介绍: 2D Materials is a multidisciplinary, electronic-only journal devoted to publishing fundamental and applied research of the highest quality and impact covering all aspects of graphene and related two-dimensional materials.
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