预测三元盐溶液的结点,使用多溶液透性维里尔方程
Hikmat Binyaminov1, Henry Sun1, Janet A W Elliott1
1Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta T6G 1H9, Canada.
The Journal of chemical physics
|December 26, 2023
概括
一个新的模型使用通用组合规则准确预测多电解质溶液的特性. 这种方法改进了以前的方法,将电解质解离纳入精确的结点压力计算.
科学领域:
- 物理化学 物理化学
- 热力学是一种热力学.
- 解决方案理论 解决方案理论
背景情况:
- 多溶质透性维里尔方程使用单溶质系数准确预测溶液性质.
- 现有的结合规则 (埃利奥特等人) 使用数学和几何平均数用于混合的维里尔系数.
- 一般的组合规则提供了第一原则的方法,将混合系数表达为算术平均值.
研究的目的:
- 实证地扩展一个新的通用结合规则模型,以考虑电解质效应和溶液解离.
- 为了证明该模型在计算多电解质溶液特性中的实用性.
- 为了将新模型的性能与原始模型进行比较,Elliott等. 结合规则. 结合规则. 结合规则.
主要方法:
- 用结点压力 (FPD) 数据和多项式拟合,对31种盐的表格化透性病毒系数.
- 用一个考虑系数置信区间的标准来确定多项式的度.
- 应用多溶液模型来预测11种三元电解质溶液的FPD.
主要成果:
- 基于摩尔分数的模型与新的组合规则展示了卓越的性能.
- 与实验测量结果达成了很好的一致性.
- 报告了全系统根-平方平均误差为0.24奥斯莫尔/千克 (0.45°C) 和接近零的平均偏差.
结论:
- 一般化的结合规则,当扩展到电解质效应时,为多电解质溶液提供了准确的预测.
- 根据新规则的以分子分数为基础的方法超过了原始模型.
- 该模型为预测复杂的电解质溶液的热力学性质提供了有价值的工具.
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