Performance study of the [N<sub>66614</sub>][Lys]-CO₂ chemical heat pump: a cross-scale approach from COSMO-RS molecular predictions to Aspen Plus system simulation

ZHANG Sijing; WANG Yumiao; ZHOU Hang; YANG Liu; LIU Jian; ZHANG Xiaosong

doi:10.11949/0438-1157.20260295

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Performance study of the [N₆₆₆₁₄][Lys]-CO₂ chemical heat pump: a cross-scale approach from COSMO-RS molecular predictions to Aspen Plus system simulation

更新时间：2026-06-08

- Performance study of the [N₆₆₆₁₄][Lys]-CO₂ chemical heat pump: a cross-scale approach from COSMO-RS molecular predictions to Aspen Plus system simulation
- CIESC Journal (2026)
- 作者机构：
  
  东南大学能源与环境学院，江苏南京 210096
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20260295
  CLC： TB 61⁺1
- Received：08 March 2026，
  
  Revised：2026-06-05，
  
  Accepted：08 June 2026，
- 稿件说明：
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ZHANG Sijing, WANG Yumiao, ZHOU Hang, et al. Performance study of the [N₆₆₆₁₄][Lys]-CO₂ chemical heat pump: a cross-scale approach from COSMO-RS molecular predictions to Aspen Plus system simulation[J/OL]. CIESC Journal, 2026. DOI: 10.11949/0438-1157.20260295.
DOI：

ZHANG Sijing, WANG Yumiao, ZHOU Hang, et al. Performance study of the [N₆₆₆₁₄][Lys]-CO₂ chemical heat pump: a cross-scale approach from COSMO-RS molecular predictions to Aspen Plus system simulation[J/OL]. CIESC Journal, 2026. DOI: 10.11949/0438-1157.20260295. DOI：

摘要

针对传统热泵在高温工况下性能快速衰退的问题，提出了一种基于功能化离子液体[N

66614

]

[Lys

]

-CO₂的化学热泵系统。采用氨基功能化离子液体[N

66614

]

[Lys

]

作为吸收剂，其双官能团氨基和羧基结构可实现 CO₂ 的高效可逆吸收，同时建立“分子优化—性质预测—系统模拟”的跨尺度方法，从分子层面预测热物性参数并用于系统性能分析。基于此，分析了吸收温度、吸收压力、解吸温度、解吸压力等关键工况参数对循环性能的影响。结果表明，吸收温度为353~393 K时，总能耗从1.58 GJ/t CO₂ 升至1.65 GJ/t CO₂，热效率从3.52降至2.53；在吸收压力为2.0~8.0 MPa时，系统热效率先增大后减小，在3.2 MPa时达到峰值3.39；解吸温度为313~353 K时，热效率从3.3降至3.16；解吸压力为0.2~0.8 MPa 时，热效率从2.15升至3.42，研究结果为基于离子液体[N

66614

]

[Lys

]

-CO₂的化学热泵研究和应用提供了支撑。

Abstract

To address the rapid performance decline of traditional heat pumps under high-temperature conditions

a chemical heat pump system based on the functionalized ionic liquid [N

66614

]

[Lys

]

-CO₂ was proposed. The amino-fu

nctionalized ionic liquid [N

66614

]

[Lys

]

was used as the absorbent

and its dual-functional amino and carboxyl groups structure can achieve efficient and reversible absorption of CO₂. A cross-scale method of "molecular optimization - property prediction

- system simulation" was established to predict thermophysical parameters at the molecular level and apply them to system performance analysis. Based on this

the effects of key operating parameters such as absorption temperature

absorption pressure

desorption temperature

and desorption pressure on the cycle performance were analyzed. The results showed that when the absorption temperature was 353-393 K

the total energy consumption increased from 1.58 GJ/t CO₂ to 1.65 GJ/t CO₂

and the thermal efficiency decreased from 3.52 to 2.53; when the absorption pressure was 2.0-8.0 MPa

the system thermal efficiency first increased and then decreased

reaching a peak of 3.39 at 3.2 MPa; when the desorption temperature was 313-353 K

the thermal efficiency decreased from 3.3 to 3.16; when the desorption pressure was 0.2-0.8 MPa

the thermal efficiency increased from 2.15 to 3.42. The research results provided support for the research and application of chemical heat pumps based on ionic liquid [N

66614

]

[Lys

]

-CO₂.

关键词

Keywords

references

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⁰

Performance study of the [N66614][Lys]-CO₂ chemical heat pump: a cross-scale approach from COSMO-RS molecular predictions to Aspen Plus system simulation

DOI：10.11949/0438-1157.20260295

摘要

Abstract

关键词

Keywords

references

Performance study of the [N₆₆₆₁₄][Lys]-CO₂ chemical heat pump: a cross-scale approach from COSMO-RS molecular predictions to Aspen Plus system simulation