使用TRAPPE和SWM4-NDP力场进行超临界二氧化碳和水的分子动力学模拟
Austen Bernardi1, Jalen Macatangay1, Sebastien Hamel1
1Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
The journal of physical chemistry. B
|January 10, 2025
概括
了解超临界二氧化碳 (CO2) 和水的相互作用是二氧化碳捕获和利用的关键. 分子动力学模拟揭示了对它们行为的洞察,指导了未来的电化学应用.
科学领域:
- 计算化学计算化学
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
背景情况:
- 随着二氧化碳 (CO2) 排放的增加,需要先进的二氧化碳捕获,储存和利用 (CCSU) 策略.
- 电化学CO2应用通常利用水作为质子源,而超临界CO2为这些过程提供了独特的特性.
- 了解水和超临界CO2之间的分子相互作用对于优化电化学系统至关重要.
研究的目的:
- 研究超临界二氧化碳和水混合物的共溶性,共性和结构性质.
- 评估极化和非极化分子模型在模拟这些系统中的性能.
- 提供指导高效高压电化学系统开发的原子学见解.
主要方法:
- 使用可偏化的水模型 (SWM4-NDP) 和非可偏化的CO2模型 (TraPPE) 的原子分子动力学 (MD) 模拟.
- Ab initio MD模拟用于比较显式电子密度建模与原子模型.
- 分析二氧化碳水系统的结构,运输和溶解性质.
主要成果:
- 极化水模型显著提高了超临界CO2水系统中水相关性质的准确性.
- MD模拟提供了对混合物的结构和动态的详细见解.
- 与ab initio MD的比较突出了所选择的原子模型的优点和局限性.
结论:
- 可极化模型为准确模拟超临界CO2水系统提供了一个有希望的方法.
- 建议进一步开发兼容的可极化二氧化碳模型,以提高预测能力.
- 这项研究为设计改进的二氧化碳利用电化学系统铺平了道路.
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