通过TiO2-H2O接口的热传输涉及水分离:Ab initio辅助的深潜分子动力学
Zhiqiang Li1, Jian Wang2, Chao Yang2
1Optics & Thermal Radiation Research Center, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, China.
The Journal of chemical physics
|October 9, 2023
概括
在二氧化 (TiO2) 表面上的水解离会影响热传输. 一个新的深潜模型准确地模拟了这一过程,揭示了影响TiO2-水接口热传递的结构变化.
科学领域:
- 材料科学 材料科学 材料科学
- 表面化学 表面化学
- 计算物理 计算物理
背景情况:
- 在需要了解热传输的应用中,TiO2表面上的水解离对于应用至关重要.
- 经验力场限制了与水解离的界面热传输的准确模拟.
- 分子动力学 (MD) 模拟对于表征界面热性质至关重要.
研究的目的:
- 开发和验证一个深潜力 (DP) 模型,用于模拟TiO2表面上的水解离的界面热传输.
- 研究受水解离影响的结构和热传输机制.
- 为光催化器设备的热管理提供见解.
主要方法:
- 使用初始数据集制定深潜力 (DP) 模型.
- 深潜分子动力学 (DPMD) 模拟用于研究界面热传输.
- 计算总能量,力精度,界面热导率和状态的振动密度 (VDOS).
主要成果:
- 经过训练的DP模型在能量 (∼238.8 meV) 和力 (∼197.05 meV/Å) 中实现了高精度.
- DPMD模拟显示,水分离形成联网和分子桥梁,影响热传输.
- 与经验潜力 (∼13.17 × 10^9 W/m^2·K) 相比,DP模拟估计界面热导率较低 (∼8.54 × 10^9 W/m^2·K).
- VDOS分析突出了分离水对传热的影响,特别是对吸附的原子的影响.
结论:
- 开发的DP模型准确地模拟了TiO2表面上的热传输与水解离.
- 水分离显著改变了TiO2-H2O接口结构,因此影响了接口热传输.
- 这项研究为优化光催化和相关技术的热管理提供了有价值的数据.
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