有机表面污染对水的质量适应系数的影响:分子动力学研究
Jordan Hartfield1, Eric Bird1, Zhi Liang1
1Department of Mechanical and Aerospace Engineering, Missouri University of Science and Technology, Rolla, Missouri 65409, United States.
The journal of physical chemistry. B
|January 4, 2024
概括
有机表面污染显著降低了水的质量适应系数 (MAC). 虽然施拉格方程对于凝结预测仍然准确,但由于吸附流量,高污染物覆盖率可能导致错误的MAC预测.
科学领域:
- 物理化学 物理化学
- 表面科学是一门学科.
- 计算流体动力学的流体动力学.
背景情况:
- 质量适应系数 (MAC) 对于模拟液-蒸汽相变至关重要,但很难通过实验来测量.
- 分子动力学 (MD) 模拟通常用于在干净表面上研究MAC.
- 空气中的有机污染物可以改变液体表面的特性,影响蒸发和凝结.
研究的目的:
- 为了研究不混合的有机表面污染对水的MAC的影响.
- 评估施拉格方程的准确性,以预测受污染的水面上的凝结率.
- 在不平衡条件下分析吸附流量的影响.
主要方法:
- 均衡分子动力学 (EMD) 模拟以确定不同污染物覆盖范围的MAC.
- 不平衡分子动力学 (NEMD) 模拟以评估凝结率.
- 对分子速度分布和蒸汽流量进行分析.
主要成果:
- 随着有机污染物表面覆盖率的增加,MAC几乎线性地下降.
- 施拉格方程准确地预测了当MAC由EMD确定时,受污染的表面的凝结率.
- 在高污染物覆盖率下,水蒸气对有机表面的吸附流可以占主导地位,导致使用施拉格方程的MAC预测不准确.
结论:
- 有机污染物显著降低了水的MAC.
- 如果MAC被准确确定,Schrage方程的有效性将扩展到受污染的表面.
- 在不平衡条件下吸附效应至关重要,并且可以在高表面覆盖率下使标准预测模型无效.
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