[1]林奕希,蔣雨橋,馮相民,等.機(jī)器學(xué)習(xí)原子間勢(shì)分子動(dòng)力學(xué)模擬在電化學(xué)儲(chǔ)能材料研究中的應(yīng)用進(jìn)展[J].中國(guó)材料進(jìn)展,2025,44(04):330-348.[doi:10.7502/j.issn.1674-3962.202409017]
LIN Yixi,JIANG Yuqiao,FENG Xiangmin,et al.Application Progress of Machine Learning Interatomic Potential Molecular Dynamics Simulations in the Research of Electrochemical Energy Storage Materials[J].MATERIALS CHINA,2025,44(04):330-348.[doi:10.7502/j.issn.1674-3962.202409017]
點(diǎn)擊復(fù)制
機(jī)器學(xué)習(xí)原子間勢(shì)分子動(dòng)力學(xué)模擬在電化學(xué)儲(chǔ)能材料研究中的應(yīng)用進(jìn)展(
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中國(guó)材料進(jìn)展[ISSN:1674-3962/CN:61-1473/TG]
- 卷:
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44
- 期數(shù):
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2025年04
- 頁(yè)碼:
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330-348
- 欄目:
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- 出版日期:
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2025-04-30
文章信息/Info
- Title:
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Application Progress of Machine Learning Interatomic Potential Molecular Dynamics Simulations in the Research of Electrochemical Energy Storage Materials
- 文章編號(hào):
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1674-3962(2025)04-0330-19
- 作者:
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林奕希; 蔣雨橋; 馮相民; 要騰宇; 夏穎慧; 劉振輝; 鄭明波; 申來(lái)法; 許真銘
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南京航空航天大學(xué)材料科學(xué)與技術(shù)學(xué)院 江蘇省高效電化學(xué)儲(chǔ)能技術(shù)重點(diǎn)實(shí)驗(yàn)室，江蘇 南京 210016
- Author(s):
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LIN Yixi; JIANG Yuqiao; FENG Xiangmin; YAO Tengyu; XIA Yinghui; LIU Zhenhui; ZHENG Mingbo; SHEN Laifa; XU Zhenming
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Jiangsu Key Laboratory of Materials and Technologies for Energy Storage, College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
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- 關(guān)鍵詞:
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分子動(dòng)力學(xué)模擬; 第一性原理計(jì)算; 機(jī)器學(xué)習(xí); 分子力場(chǎng); 電化學(xué)儲(chǔ)能材料
- Keywords:
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molecular dynamics simulation; firstprinciples calculation; machine learning; molecular force field; electrochemical energy storage materials
- 分類(lèi)號(hào):
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TP181; TM912； TB34
- DOI:
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10.7502/j.issn.1674-3962.202409017
- 文獻(xiàn)標(biāo)志碼:
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A
- 摘要:
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電化學(xué)儲(chǔ)能材料研究領(lǐng)域?qū)Ψ肿幽M有著切實(shí)的需求，而經(jīng)典分子動(dòng)力學(xué)和從頭算分子動(dòng)力學(xué)模擬因無(wú)法兼顧精度和效率的問(wèn)題限制了分子模擬的廣泛應(yīng)用。近年來(lái)，基于機(jī)器學(xué)習(xí)方法構(gòu)建原子間勢(shì)模型得到了快速的發(fā)展，機(jī)器學(xué)習(xí)原子間勢(shì)分子動(dòng)力學(xué)模擬可以兼顧經(jīng)典分子動(dòng)力學(xué)模擬的計(jì)算效率和從頭算分子動(dòng)力學(xué)模擬的準(zhǔn)確性。為了更好地呈現(xiàn)機(jī)器學(xué)習(xí)原子間勢(shì)分子動(dòng)力學(xué)模擬技術(shù)在電化學(xué)儲(chǔ)能材料研究領(lǐng)域的應(yīng)用進(jìn)展和前景，重點(diǎn)介紹了其在固體電解質(zhì)、電解液、電極/電解質(zhì)（液）界面等研究領(lǐng)域的應(yīng)用，并總結(jié)了材料領(lǐng)域機(jī)器學(xué)習(xí)原子間勢(shì)及其分子動(dòng)力學(xué)模擬所存在的挑戰(zhàn)和機(jī)遇。
- Abstract:
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There is a growing demand for molecular simulations in the field of electrochemical energy storage materials research. However, the widespread application of molecular simulations has been limited by the inability of the classical molecular dynamics and ab-initio molecular dynamics to balance the accuracy and efficiency. In recent years, the machine learning-based models for interatomic potentials have developed rapidly, offering the potential for the machine learning interatomic potential molecular dynamics (MLMD) simulations to achieve both the computational efficiency of the classical molecular dynamics and the accuracy of the ab-initio molecular dynamics. To better present the advancements and prospects of the MLMD simulation technology in the research of the electrochemical energy storage materials, this work focuses on its applications in solid electrolytes, electrolytes, and electrode/electrolyte interfaces, and summarizes the challenges and opportunities for the machine learning interatomic potentials and their molecular dynamics simulations in the materials field.
備注/Memo
- 備注/Memo:
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收稿日期：2024-09-17修回日期：2024-11-14
基金項(xiàng)目：國(guó)家自然科學(xué)基金青年基金項(xiàng)目（22209074）；江蘇省
碳達(dá)峰碳中和科技創(chuàng)新專(zhuān)項(xiàng)資金項(xiàng)目（BK20231512）
第一作者：林奕希，男，1999年生，碩士研究生
通訊作者：鄭明波，男，1980年生，副教授，碩士生導(dǎo)師，
Email：zhengmingbo@nuaa.edu.cn
申來(lái)法，男，1986年生，教授，博士生導(dǎo)師，
Email：lfshen@nuaa.edu.cn
許真銘，男，1990年生，副教授，碩士生導(dǎo)師，
Email：xuzhenming@nuaa.edu.cn
更新日期/Last Update:
2025-03-28