低频内平面声波在蒙莫里隆石中主导热传输:机器学习分子动力学的洞察力
Chao Zhang1,2,3,4, Bo Xu1, Jing Wan5
1School of Water Conservancy and Transportation/Yellow River Laboratory/Underground Engineering Research Institute, Zhengzhou University, Zhengzhou 450001, China.
Langmuir : the ACS journal of surfaces and colloids
|January 24, 2026
概括
蒙莫里隆石是一种蒙莫里隆石.
科学领域:
- 地质物理学 地质物理学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 蒙莫里隆石 (MMT) 对永久土的热物理性质至关重要.
- 低温实验的挑战限制了对MMT热传输的理解.
- 经典的分子动力学在低温下存在局限性.
研究的目的:
- 开发一个高精度,数据驱动的MMT导热率模型.
- 使用先进的计算方法研究MMT热传输机制.
- 为永久土的稳定性和冷区工程提供理论见解.
主要方法:
- 综合神经进化潜力 (NEP) 框架与积极学习.
- 采用不平衡分子动力学,均质不平衡分子动力学和光谱热流.
- 系统模拟和比较MMT的导热率.
主要成果:
- MMT 的热导率是4.28 W m-1 K-1 在300 K.
- 在平面内发声子 (>85%) 和低频模式 (<20 THz) 主导热传输.
- 升高的温度会降低导热率,这是由于增强的声子-声子散射.
结论:
- NEP模型准确地预测了像MMT这样的复杂矿物质的导热率.
- 热传输是由分散的,寿命长的,低频的平面内声子控制的.
- 这些发现为永久土的热稳定性和冷区工程提供了理论基础.
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