模拟二氧化碳和甲在伊利特和石上的吸附:通过晶体结构修改来增强简化局部密度模型
Gang Wu1,2, Xiaofei Fu1,3, Lu Wang1,3
1National Key Laboratory of Continental Shale Oil, Northeast Petroleum University, Daqing, Heilongjiang 163318, China. zhejun.pan@nepu.edu.cn.
Physical chemistry chemical physics : PCCP
|February 19, 2024
概括
一个改进的简化局部密度 (SLD) 模型准确地预测了矿物表面上的气体吸附. 这种增强的模型捕捉了表面异质性,改善了储存库中的碳化合物储存估计.
科学领域:
- 地质化学 地质化学
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
背景情况:
- 简化局部密度 (SLD) 模型通常用于多孔介质中的气体吸附.
- 标准的SLD模型假设均的表面 (例如石墨烯),不代表矿物质异质性.
- 这种限制影响了模拟流体孔相互作用和吸附密度的准确性.
研究的目的:
- 修改SLD模型以考虑矿物表面异质性.
- 为了提高对矿物表面气体吸附同热体的预测.
- 提供一种更准确的方法来估计储存的碳化合物储存.
主要方法:
- 通过结合矿物晶体结构而不是同质碳层来修改SLD模型.
- 在330.15K的Illite和calcite表面上计算了甲 (CH4) 和二氧化碳 (CO2) 的吸附异温.
- 通过将模拟结果与通过重力测量方法获得的实验数据进行比较,验证了修改后的模型.
主要成果:
- 修改后的SLD模型与实验性吸附异热量数据有很好的一致性.
- 计算的密度配置文件显示了CH4和CO2的单层吸附行为.
- 回归参数的数量减少到两个,其物理含义得到了澄清.
结论:
- 修改后的SLD模型有效地捕捉了流体孔相互作用中异质性诱导的变化.
- 这种模型提供了一个比分子模拟更精确,更有效的替代方案,用于估计碳化合物储存.
- 该研究验证了修改后的SLD模型的使用,用于准确预测矿物表面上的气体吸附.
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