溶解的KOH和NaCl对水中的水溶性的影响:蒙特卡洛模拟研究
Parsa Habibi1,2, Poulumi Dey2, Thijs J H Vlugt1
1Engineering Thermodynamics, Process and Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.
The Journal of chemical physics
|August 1, 2024
概括
这项研究使用先进的模拟准确地预测了气与水性电解质溶液的蒸汽液体平衡. 这些发现对于电解和储存等工业应用至关重要.
科学领域:
- 物理化学 物理化学
- 化学工程是化学工程的重要组成部分.
- 计算化学计算化学
背景情况:
- (H2) 和水性电解质溶液的蒸汽液平衡 (VLE) 对工业过程至关重要.
- 对于诸如性电解和地下储存等应用,需要精确的建模.
研究的目的:
- 在一系列温度和压力范围内计算H2和水性KOH/NaCl溶液的VLE.
- 准确地建模液相特性,并预测H2溶解度和水蒸气压力.
主要方法:
- 使用连续分数组件蒙特卡罗模拟.
- 对于离子和水,使用了特定的力场 (马德里-2019,马德里-运输,德尔夫特,TIP4P/2005).
- 对计算的化学潜力进行了自由能量校正.
主要成果:
- 密度和水活动被准确地建模 (在2%的偏差范围内).
- 预测H2溶解度和水蒸气压力准确 (偏差在5%以内).
- 第一次,H2和水性KOH/NaCl系统的VLE被准确地捕获.
结论:
- 该研究成功地模拟了H2和水性电解质系统的VLE,而无需重置力场.
- 这项工作为工业应用提供了准确的预测能力.
- 该方法确保了与VLE预测一起准确的液相特性.
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