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

Abstract

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

CLC Number:

TB612

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.

Figures/Tables 9

Fig.1

Fig.2

Table 1

Nonbonding parameters of cation and anion of [EMIM]BF4 and CH3OH"

	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

Table 1

Fig.3

Fig.4

Fig.5

Fig.6

Fig.7

Fig.8

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

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