Can MOF — Isobutane integration enhance adsorption refrigeration cycle? An accelerated approach using active learning and Monte Carlo simulations

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2024-12-24 DOI:10.1016/j.fluid.2024.114315

S. Muthu Krishnan , Jayant K. Singh

引用次数: 0

Abstract

This study investigates the use of MOF adsorbents with low GWP refrigerant isobutane for a sustainable adsorption-based refrigeration cycle. An innovative active learning-based strategy was used to accelerate the screening process. The combination of a probabilistic surrogate model, trained with a labelled dataset that is iteratively updated by the data query process of an acquisition function, allowed for an efficient exploration of the dataset only in the region of high probability of finding the best MOF rather than the whole dataset. This fusion of active learning with Monte Carlo simulation for labelling the dataset accelerated the screening process by almost 83%. The screening results converged to the highest COP of 0.786 and the highest cooling capacity of 305.9 kJ/kg which is almost 50% higher than the reported value for MOF - isobutane integration. Further, we performed an analysis to find the influence of the largest cavity diameter (LCD) on COP.

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MOF -异丁烷集成能增强吸附制冷循环吗？使用主动学习和蒙特卡罗模拟的加速方法

本研究探讨了MOF吸附剂与低GWP制冷剂异丁烷的使用，以实现基于吸附的可持续制冷循环。采用了一种创新的主动学习策略来加速筛选过程。结合概率代理模型，通过采集函数的数据查询过程迭代更新标记数据集，允许仅在找到最佳MOF的高概率区域有效地探索数据集，而不是整个数据集。这种将主动学习与蒙特卡罗模拟相结合用于标记数据集的方法将筛选过程加快了近83%。筛选结果表明，最高COP为0.786，最高制冷量为305.9 kJ/kg，比MOF -异丁烷一体化的报道值高出近50%。此外，我们还分析了最大腔直径（LCD）对COP的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.