应用计算机辅助分子设计和群贡献法对ORC系统工质进行设计与选择

IF 6.1 2区工程技术 Q2 ENERGY & FUELS

Applied Thermal Engineering Pub Date : 2025-04-27 DOI:10.1016/j.applthermaleng.2025.126593

Xiaowei Hu, Tianyao Ma, Shengming Dong, Chen Zhang, Wenhui Zhuang, Tong Zhang

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引用次数: 0

摘要

有机朗肯循环（ORC）是一种很有前途的低温热回收技术，其性能在很大程度上取决于工作流体。传统的工作流体选择方法仅限于现有流体，限制了新型高性能工作流体的开发。本研究旨在发展一种基于群体贡献的计算机辅助分子设计（CAMD）的大规模WF设计和选择的综合方法。采用回溯搜索算法，有效地生成了大量工质的分子结构。通过多级筛选，共产生9771个潜在WFs，分别筛选出121个和122个WFs进行单压蒸发ORC （SPEC）和双压蒸发ORC （DPEC）。统计分析表明，前35个WFs中85.6%的沸点（Tb）在288 ~ 298 K之间，92.5%的临界温度（Tc）在440 ~ 460 K之间。值得注意的是，10种hcfo中有9种和17种不存在的hfo名列前茅，其中R1233zd(E)表现最佳。此外，R1381yf和R1345yf(Z)被确定为两种ORC构型中性能最好的hfo。本研究为WF开发提供了一个系统框架，为优化ORC系统提供了有价值的见解。

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Design and selection of working fluids for ORC system using computer-aided molecular design and group contribution method

The organic Rankine cycle (ORC) is a promising technology for low-temperature heat recovery, with its performance heavily dependent on the working fluid. Conventional working fluid selection methods are limited to existing fluids, restricting the development of new, high-performance working fluids. This study aims to develop a comprehensive methodology for large-scale WF design and selection using group-contribution-based computer-aided molecular design (CAMD). Moreover, the backtracking search algorithm is adopted to effectively generate the molecular structures of the massive working fluids. A total of 9771 potential WFs were generated and screened through a multi-level screening process, resulting in 121 and 122 WFs selected for single-pressure evaporation ORC (SPEC) and dual-pressure evaporation ORC (DPEC), respectively. Statistical analysis revealed that 85.6 % of the top 35 WFs exhibited boiling point (T_b) between 288 and 298 K, and 92.5 % had critical temperature (T_c) in the range of 440–460 K. Notably, 9 of 10 HCFOs and 17 non-existent HFOs ranked among the top performers, with R1233zd(E) showing the best performance. Furthermore, R1381yf and R1345yf(Z) are identified as the best-performing HFOs in both ORC configurations involved. This study provides a systematic framework for WF development, offering valuable insights for optimizing ORC systems.

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来源期刊

Applied Thermal Engineering 工程技术-工程：机械

CiteScore

11.30

自引率

15.60%

发文量

1474

审稿时长

57 days

期刊介绍： Applied Thermal Engineering disseminates novel research related to the design, development and demonstration of components, devices, equipment, technologies and systems involving thermal processes for the production, storage, utilization and conservation of energy, with a focus on engineering application. The journal publishes high-quality and high-impact Original Research Articles, Review Articles, Short Communications and Letters to the Editor on cutting-edge innovations in research, and recent advances or issues of interest to the thermal engineering community.