离子液体吸收式制冷工质对气液相平衡研究及其分子动力学模拟

doi:10.3976/j.issn.1002-4026.20230138

山东科学 ›› 2024, Vol. 37 ›› Issue (4): 84-92.doi: 10.3976/j.issn.1002-4026.20230138

离子液体吸收式制冷工质对气液相平衡研究及其分子动力学模拟

张浩然(), 陈伟()

青岛科技大学机电工程学院,山东青岛 266061

收稿日期:2023-09-16 出版日期:2024-08-20 发布日期:2024-08-05
通信作者: 陈伟 E-mail:zhanghr9811@163.com;cw_19344616@aliyun.com
作者简介:张浩然(1998—),男,硕士研究生,研究方向为吸收式制冷。E-mail: zhanghr9811@163.com
基金资助:
山东省自然科学基金项目(ZR2020ME172)

Study on gas-liquid phase equilibrium properties of ionic liquid absorption refrigeration working pairs and their molecular dynamics simulations

ZHANG Haoran(), CHEN Wei()

College of Electromechanical Engineering, Qingdao University of Science &Technology, Qingdao 266061, China

Received:2023-09-16 Online:2024-08-20 Published:2024-08-05
Contact: CHEN Wei E-mail:zhanghr9811@163.com;cw_19344616@aliyun.com

摘要/Abstract

摘要：

为了克服传统吸收式制冷工质对的种种缺陷,离子液体型制冷工质对被视作理想替代品,得到了广泛的开发与应用。采用静态实验和分子动力学模拟两种方法,对[EMIM]BF₄/CH₃OH离子液体二元体系的气液相平衡性质展开研究。研究结果显示,[EMIM]BF₄/CH₃OH离子液体二元溶液具有良好的气液相平衡性质,实验测得饱和蒸气压比其他醇类离子液体二元溶液低约21%;模拟结果与实验值有相同的数量级和变化趋势,相对误差普遍小于8%。研究结果为离子液体制冷工质对的筛选和进一步的理论循环系统研究提供了物性数据基础,另一方面也为离子液体基础物性研究提供了一种模拟预测的新方法。

关键词: 离子液体, 吸收式制冷, 分子动力学模拟, 气液相平衡

Abstract:

To overcome the shortcomings of traditional absorption refrigeration working pairs, ionic liquid refrigeration working pairs have been widely developed and used as ideal substitutes. Herein, the gas-liquid phase equilibrium properties of the [EMIM]BF₄/CH₃OH ionic liquid binary system were investigated using static experiments and molecular dynamics simulations. The results reveal that this binary solution shows favorable gas-liquid phase equilibrium properties, and its saturated vapor pressure is experimentally measured to be approximately 21% lower than that of other alcohol-based ionic liquid solutions. In addition, the simulation results exhibit the same order of magnitude and trend as the experimental results, and the relative errors are generally less than 8%. These findings provide physical property database for screening ionic liquid refrigeration working pairs and studying the theoretical cycle system as well as a new method for simulating and predicting the basic properties of ionic liquids.

Key words: ionic liquid, absorption refrigeration, molecular dynamics simulation, gas-liquid phase equilibrium

中图分类号:

TB612

张浩然, 陈伟. 离子液体吸收式制冷工质对气液相平衡研究及其分子动力学模拟[J]. 山东科学, 2024, 37(4): 84-92.

ZHANG Haoran, CHEN Wei. Study on gas-liquid phase equilibrium properties of ionic liquid absorption refrigeration working pairs and their molecular dynamics simulations[J]. Shandong Science, 2024, 37(4): 84-92.

图/表 9

图1

图2

表1

[EMIM]BF4阳离子、阴离子和CH3OH的非键参数"

	类型	q/e	s/Å	ε/(kcal·mol^-1)	类型	q/e	s/Å	ε/(kcal·mol^-1)
	NA	0.176	3.25	0.170	$BF 4 -$	B	0.662 0	3.5814	0.095
	CR	-0.072	3.55	0.070	$BF 4 -$	F	-0.365 5	3.1181	0.060
	CW	-0.192	3.55	0.070	CH₃OH	CT	-0.289 6	3.500	0.066
	CM	-0.280	3.50	0.066		HC	0.091 5	2.500	0.030
	CA	-0.136	3.50	0.066		OH	-0.588 1	3.120	0.170
[EMIM]⁺	CT	-0.192	3.50	0.066		HO	0.405 9	0.000	0.000
	HR	0.168	2.42	0.030
	HW	0.216	2.42	0.030
	HM	0.144	2.50	0.030
	HA	0.144	2.50	0.030
	HT	0.064	2.50	0.030

表1

图3

图4

图5

图6

图7

图8

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离子液体吸收式制冷工质对气液相平衡研究及其分子动力学模拟

Study on gas-liquid phase equilibrium properties of ionic liquid absorption refrigeration working pairs and their molecular dynamics simulations

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