Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review,International Journal of Energy Research

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Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review
International Journal of Energy Research ( IF 4.3 ) Pub Date : 2021-02-09 , DOI: 10.1002/er.6495
Yuxiang Zhou ₁ , Ting Yan ₁ , Weiguo Pan ₁

Affiliation

Middle‐low temperature sorption thermal storage materials (STSMs), which are widely applied in the waste heat utilization, can overcome the mismatch of thermal energy between supply and consumption. Many researchers have paid more attention to its complicated mechanism, particularly in the chemisorption process. Unlike the scientific experiment, microscale simulation has an immerse advantage of its low costs, high security, and high precision, which exploring the sorption mechanism at a molecular level. In this review, the microscale simulation method and its application in researching the sorption mechanism are summarized. We mainly stuck in three commonly microscale simulation methods: density functional theory, molecular dynamics, and Monte Carlo method. The diffusion, sorption isotherm and sorption heat, sorption dynamics, chemical reaction pathways, and structural stability are comprehensively examined, which illustrating how the interaction between adsorbate and adsorbent influences the properties of kinetics, thermodynamics, chemistry, and structure. Updating the algorithm, developing the multiscale simulation, establishing a database is promising to extend its application range of design the novel STSMs. Furthermore, as a smart bottom‐up method for designing materials, combing with experiment, theoretical calculation, and other burgeoning technology will shorten the time cycle from development to market.

中文翻译：

微观模拟研究中低温吸附蓄热材料的吸附机理

在废热利用中广泛应用的中低温吸附蓄热材料（STSM）可以克服供需之间热能的不匹配。许多研究者更加关注其复杂的机制，特别是在化学吸附过程中。与科学实验不同，微尺度模拟具有低成本，高安全性和高精度的沉浸式优势，可在分子水平上探索吸附机理。本文综述了微观模拟方法及其在吸附机理研究中的应用。我们主要停留在三种常见的微观模拟方法上：密度泛函理论，分子动力学和蒙特卡洛方法。扩散，吸附等温线和吸附热，吸附动力学，全面检查了化学反应途径和结构稳定性，这说明了被吸附物和吸附剂之间的相互作用如何影响动力学，热力学，化学和结构的性质。更新算法，开发多尺度仿真，建立数据库有望扩大其设计新型STSM的应用范围。此外，作为一种智能的自下而上的材料设计方法，结合实验，理论计算和其他新兴技术将缩短从开发到上市的时间周期。开发多尺度仿真，建立数据库有望扩大其设计新颖STSM的应用范围。此外，作为一种智能的自下而上的材料设计方法，结合实验，理论计算和其他新兴技术将缩短从开发到上市的时间周期。开发多尺度仿真，建立数据库有望扩大其设计新颖STSM的应用范围。此外，作为一种智能的自下而上的材料设计方法，结合实验，理论计算和其他新兴技术将缩短从开发到上市的时间周期。

更新日期：2021-02-09

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