冷冻机
制冷剂
密度泛函理论
吸附
热力学
化学
材料科学
计算机科学
工程类
物理
计算化学
物理化学
热交换器
作者
Fabian Mayer,Lukas Spiekermann,Lisa Rueben,Philipp Rehner,Jan Seiler,Johannes Schilling,Joachim Groß,André Bardow
标识
DOI:10.1016/j.compchemeng.2024.108629
摘要
Adsorption chillers are a promising technology for sustainable cooling. The performance of adsorption chillers is highly influenced by the selection of the refrigerant. Still, systematic selection of refrigerants is challenging because evaluating adsorption properties requires significant experimental or simulation efforts. Thus, refrigerant design options are often limited. Here, we propose a systematic refrigerant design method for adsorption chillers assessing refrigerants based on their process performance. Our method quantifies adsorption isotherms by 1-dimensional classical density functional theory (DFT) based on the PC-SAFT equation of state. The method is used to screen over 1800 refrigerants based on their coefficient of performance (COP). We identify refrigerants with higher COPs than commonly used refrigerants and highlight the advantage of a process-based objective function over material-based heuristic selection criteria. Finally, we advance from screening to computer-aided molecular design of the refrigerant, leveraging the efficiency of the DFT model to explore the molecular design space systematically.
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