混合溶剂电解液溶液:通过eSAFT-VR Mie状态方程进行审查和计算
Nefeli Novak1,2, Georgios M Kontogeorgis2, Marcelo Castier3,4
1National Center for Scientific Research "Demokritos", Institute of Nanoscience and Nanotechnology, Molecular Thermodynamics and Modelling of Materials Laboratory, GR-153 10 Aghia Paraskevi Attikis, Greece.
概括
本研究提出了电解质溶液的预测模型,准确计算混合溶剂中的平均离子活性系数 (MIAC) 和蒸气液平衡 (VLE). 液体-液体平衡 (LLE) 预测显示有前景,但需要进一步改进.
科学领域:
- 热力学是一种热力学.
- 物理化学 物理化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 电解质溶液的建模是复杂的,现有的模型 (eGE,eEoS) 对混合溶剂的准确性各不相同.
- 预测诸如平均离子活动系数 (MIAC),蒸汽-液体平衡 (VLE) 和液体-液体平衡 (LLE) 等属性存在着不同的挑战.
- 准确的热力学模型对于设计和优化涉及电解质的化学过程至关重要.
研究的目的:
- 评估混合溶剂系统的现有电解质活性系数和状态方程模型.
- 应用和验证先前开发的eSAFT-VR Mie模型,用于预测混合溶剂中的MIAC,VLE和LLE.
- 在不引入新的可调节参数的情况下,评估模型的预测能力.
主要方法:
- 对电解质活性系数 (eGE) 和状态方程 (eEoS) 模型进行了广泛的文献审查.
- 使用eSAFT-VR Mie模型,对水性MIAC数据进行参数化.
- 将模型扩展到非水性和混合溶剂系统,使用依赖盐的相对静态电容性表达式.
主要成果:
- eSAFT-VR Mie模型在混合溶剂电解质溶液中实现了MIAC和VLE的优异预测准确度.
- 该模型成功地扩展到非水性和单溶剂电解质溶液,没有新的参数.
- 确定LLE预测更具挑战性,需要准确的无盐溶液模型才能获得可靠的结果.
结论:
- eSAFT-VR Mie模型为混合电解质溶液中的MIAC和VLE提供了强大的预测方法.
- 虽然LLE预测具有挑战性,但该模型在与准确的无盐相行为相结合时显示出显著的潜力.
- 开发的方法代表了复杂的电解质系统建模的宝贵进步.
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