Molecular dynamics simulations of phase change materials for thermal energy storage: a review

Tafrishi, Hossein; Sadeghzadeh, Sadegh; Ahmadi, Rouhollah

doi:10.1039/d2ra02183h

Cited by 33 publications

(12 citation statements)

References 142 publications

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“…The thermal stability and reliability of PGO-CTAB/CS6(6) was confirmed by the freeze−thaw cycling test100 times. As shown in Figure 10 d, the pattern of characteristic peaks on the after-100-cycles curve almost remained, and the calculated enthalpy capacity was 98.57% as the initial value, implying the excellent stability of PGO-CTAB/CS6(6) [ 39 ].…”

Section: Resultsmentioning

confidence: 99%

Effect of GO on the Structure and Properties of PEG/Biochar Phase Change Composites

et al. 2023

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In recent years, phase change materials (PCMs) have been widely used in waste heat utilization, buildings, and solar and wind energy, but with a huge limitation from the low thermal conductivity, photothermal conversion efficiency, and low latent heat. Organic PCMs are eyecatching because of its high latent heat storage capability and reliability, but they still suffer from a lack of photothermal conversion and sharp stability. Here, we prepared sharp-stable PCMs by establishing a carbon material frame system consisting of graphene oxide (GO) and biochar. In particular, surfactants (CTAB, KH-560 and KH-570) were employed to improve the dispersity of GO in PEG. The differential scanning calorimetry results shows that the latent heat of PEG modified by CTAB grafted GO (PGO-CTAB) was the highest (191.36 J/g) and increased by 18.31% compared to that of pure PEG (161.74 J/g). After encapsulation of PGO-CTAB in biochar, the obtained composite PCM with the amount of biochar and PGO-CTAB in weight ratio 4:6 (PGO-CTAB/CS6(6)) possesses relatively high latent heat 106.51 J/g with good leak resistance and thermal stability, and with obviously enhanced thermal conductivity (0.337 W/(m·K)) and photothermal conversion efficiency (77.43%), which were higher than that of PEG6000 (0.325 W/(m·K), 44.63%). The enhancement mechanism of heat transfer and photothermal conversion on the composite PCM is discussed.

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Section: Resultsmentioning

confidence: 99%

Effect of GO on the Structure and Properties of PEG/Biochar Phase Change Composites

et al. 2023

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“…145,146 Molecular dynamics (MD) simulation simulates the motion trajectory of atoms or molecules, elucidating the thermodynamic properties and dynamic behavior of materials. 147,148 These techniques assist researchers in predicting material performance, stability, and interactions, thereby guiding material design and optimization. However, this approach incurs substantial computational costs and time.…”

Section: Machine Learning-based Performance Predictionmentioning

confidence: 99%

Optimizing the performance of phase-change azobenzene: from trial and error to machine learning

Wang,

Yu,

Gao

et al. 2024

J. Mater. Chem. C

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“…Molecular dynamic studies have shown that the thermal conductivity of paraffins is influenced by the orientation of the molecules in the crystal lattice. 17 The alkane crystal lattice consists of long straight chains of molecules in trans conformation with the long axis aligned in parallel, 18 but it is not well-known if it also affects the thermal properties of crystals formed from molten paraffin. The thermal conductivity is relatively low in the direction orthogonal to the alkane chains due to the low packing density in that plane and to the weak van der Waals force between the methylene groups of adjacent alkane molecules.…”

Section: Introductionmentioning

confidence: 99%

In Situ Thermal Conductivity of a Paraffinic Phase Change Material in a Cold Finger Configuration

Costa,

Pantoja,

Mota

et al. 2023

Crystal Growth & Design

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Phase change materials (PCMs) such as paraffins are widely applied to store thermal energy. PCMs displaying high thermal conductivities are desirable because they crystallize or melt rapidly when the temperature in the environment changes, absorbing or releasing latent heat accordingly. In this work, we experimentally determined the thermal conductivity of PCM layers in situ. To this end, layers that mimic macro-encapsulated PCM devices have been grown in a cold finger experimental setup. The thermal conductivity was determined as the adjustable parameter of a detailed 1D mathematical model for the process of phase change. It has been shown that the thermal conductivity of paraffin increases by as much as 40% to a value of 0.30 W m −1 K −1 when the rate of crystal growth increases from 0.06 to 0.19 kg m −2 s −1 . Furthermore, evidence shows that paraffinic rotator phases cause an increase in the thermal conductivity during the crystallization of the PCM. With the aid of a 2D computational fluid dynamics mathematical model, it has been shown that the heat transfer by natural convection in the molten paraffin was responsible for the noncylindrical shape of the paraffin layer. It is concluded that the crystallization rate should be considered for designing PCM devices with a faster thermal response.

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Molecular dynamics simulations of phase change materials for thermal energy storage: a review

Abstract: Phase change materials (PCM) have had a significant role as thermal energy transfer fluids and nanofluids and as media for thermal energy storage.

Cited by 33 publications

References 142 publications

Effect of GO on the Structure and Properties of PEG/Biochar Phase Change Composites

Effect of GO on the Structure and Properties of PEG/Biochar Phase Change Composites

Optimizing the performance of phase-change azobenzene: from trial and error to machine learning

In Situ Thermal Conductivity of a Paraffinic Phase Change Material in a Cold Finger Configuration

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