解决扩散实验的解释中的实验偏差,使用用户友好的数值反应运输方法
Christophe Tournassat1,2, Carl I Steefel3, Patricia M Fox3
1Earth and Environmental Sciences Area, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. ctournassat@lbl.gov.
Scientific reports
|September 12, 2023
概括
本研究介绍了CrunchEase,这是一个工具,通过计算实验偏差来简化在粘土中扩散参数的准确估计. 它为没有专业背景的研究人员提供了更容易,更可靠的建模.
科学领域:
- 地质化学 地质化学
- 环境科学 环境科学
- 材料科学 材料科学 材料科学
背景情况:
- 精确估计扩散参数 (有效扩散系数,粘土多孔性,吸附分布系数) 对于理解粘土中溶液运输至关重要.
- 通过扩散测试中的实验偏差可以显著影响这些参数估计的可靠性.
- 现有的文献解决了个体偏见,但缺乏一致的,综合的建模方法.
研究的目的:
- 开发一种一致的建模方法,准确考虑通过扩散测试中的实验偏差.
- 创建一个用户友好的工具,CrunchEase,这简化了这种建模方法的应用对实验人员.
- 促进从基本的传播模型过渡到先进的基于过程的理解.
主要方法:
- 利用CrunchClay的反应运输代码来建模通过扩散的数据.
- 纳入了水库中的标记剂度的直接建模,以提高精度,而不是基于流量的方法.
- 开发了一个图形用户界面CrunchEase,用于自动创建输入文件,模拟执行和数据分析.
主要成果:
- 证明了直接建模水库度比使用转换的扩散流更准确.
- 成功地将多个实验偏差 (过器,采样,死体积,O环过器设置) 的考虑整合到单个建模框架中.
- 为实验人员提供了一个用户友好的工具 (CrunchEase),可以自动化复杂的反应运输建模.
结论:
- 通过一致地解决实验偏差,CrunchEase可以准确地导出扩散参数 (De, ε, KD).
- 该工具降低了实验人员执行高级反应式运输建模的障碍.
- 促进向更复杂的,基于过程的,对粘土中溶解物体运输的理解.
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