液态二氧化锗压缩结构可视化

IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pramana Pub Date : 2024-08-23 DOI:10.1007/s12043-024-02813-3
Nguyen Van Hong
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引用次数: 0

摘要

基于分子动力学(MD)模拟研究了高温高压下锗系的氧堆积因子(OPF)和原子级结构特征。我们使用了数据分析技术,包括蒙特卡罗方法、机器学习和数据挖掘,从模拟数据中获得启示。我们重点阐明了高压下结构与 OPF 之间的相关性。研究结果确定了网络结构、多态性、液液相变和微相分离与 OPF 的关系。研究成果揭示了开发新型材料及其应用的广阔前景。
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Visualising the structure of liquid germanium dioxide under compression

Oxygen packing factor (OPF) and atomic-level structure characteristics of the germania system at high temperature and pressure were investigated based on molecular dynamics (MD) simulation. Data analytic techniques, including Monte Carlo method, machine learning and data mining, were used to gain insights from the simulation data. We focus on elucidating the correlation between structure and OPF under high pressure. The research results have established the relationship of the network structure, polyamorphism, liquid–liquid phase transformations and microphase separation with OPF. The research findings revealed promising possibilities in developing novel materials and their applications.

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来源期刊
Pramana
Pramana 物理-物理:综合
CiteScore
3.60
自引率
7.10%
发文量
206
审稿时长
3 months
期刊介绍: Pramana - Journal of Physics is a monthly research journal in English published by the Indian Academy of Sciences in collaboration with Indian National Science Academy and Indian Physics Association. The journal publishes refereed papers covering current research in Physics, both original contributions - research papers, brief reports or rapid communications - and invited reviews. Pramana also publishes special issues devoted to advances in specific areas of Physics and proceedings of select high quality conferences.
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