油砂过程影响水成分对多环芳香化合物亨利定律常数的影响:理论和实验
J Mark Parnis1, Alena K D Celsie1, Rachelle Robitaille2
1Canadian Environmental Modelling Centre, Department of Chemistry, Trent University, Peterborough, ON, K9L 0G2, Canada.
Chemosphere
|August 18, 2024
概括
油砂中的多环芳香化合物 (PAC) 工艺受影响水 (OSPW) 可以排放到大气中. 这项研究发现,OSPWW
科学领域:
- 环境化学环境化学
- 大气科学 大气科学
背景情况:
- 油砂工艺受影响水 (OSPW) 释放出多环芳香化合物 (PAC),这些化合物对人类健康构成风险.
- 准确的亨利定律常量 (H) 对于估计PAC排放量及其环境命运至关重要.
研究的目的:
- 在OSPW中使用COSMO-RS理论估计用于OSPW的PAC的亨利定律常数 (H).
- 将OSPW中的H值与纯水中的H值进行比较,同时考虑离子含量.
- 通过实验验证理论预测.
主要方法:
- 使用COSMO-RS溶解理论在模拟的OSPW中建模H值.
- 在纯水和OSPW中使用被动剂量和采样珠进行了H值的实验测量.
- 模拟的OSPW组成反映了阿塔巴斯卡油砂数据,包括各种离子和纳夫酸.
主要成果:
- 理论计算表明,OSPW的离子含量对H值的影响微不足道 (平均偏差为3%).
- 温度显著影响H值,5°C升高导致0.20 log单位升高.
- 实验测量证实了纯水中的H值,但在OSPW中显示精度较低.
结论:
- OSPW的离子组成对PAC的亨利定律常数的影响最小.
- 在确定H值时,温度比离子含量更为关键的因素.
- 用纯水数据和理论模型可靠地估计OSPW中PAC的亨利定律常数.
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