Palmitic acid graphene composite phase change materials: A molecular dynamics simulation

Gao, Long; Fan, Xinhao; Zhang, Shengxu; Che, Deyong; Sun, Baizhong

doi:10.1016/j.tca.2021.179095

Cited by 14 publications

(4 citation statements)

References 29 publications

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“…The simulated phase transition temperatures for the pure PA and PA/pristine graphene systems were 332 and 325 K, respectively. Compared to that of pure PA, the phase‐transition temperatures of the PA/pristine graphene composites were higher by ~7 K. In our previous study, [ 31 ] the addition of graphene led to a decrease in the phase transition temperature of the system. As the mass fraction of added graphene was larger in this study, the phase transition temperature decrease was greater.…”

Section: Resultsmentioning

confidence: 84%

Thermal transport properties of functionalized graphene/palmitic acid phase‐change composites: A molecular dynamics study

et al. 2023

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Considering the importance of high‐performance composite phase change materials (PCMs) for the realization of efficient thermal energy storage, molecular dynamics simulations were conducted in this study to investigate the thermal properties of graphene/palmitic acid composites and the related interfacial thermal transport. The effects of the interactions between functionalized graphene and fatty acids on the thermal transport properties needs to be investigated further. The addition of functionalized graphene (with epoxy, hydroxyl, and carboxyl groups) increased the phase transition temperature and decreased the specific heat capacity of the PCM, whereas both of these parameters increased with increasing functional group coverage (FGC). Further the effects of the FGC and functional group type on the interfacial thermal resistance (ITR) were investigated by analyzing the interaction energy and vibrational density of states, and the ITR decreased with increasing FGC. Compared to that of pure PA, the phase‐transition temperatures of the PA/pristine graphene composites were higher by ~7 K. The ability of functional groups to decrease the ITR decreased in the order of epoxy < hydroxyl < carboxyl at a constant FGC of 10.12%, with the ITR decreasing by 31.26%, 44.77%, and 56.41%, respectively. The obtained insights are expected to facilitate the design of high‐performance energy storage systems based on composites of fatty acids as PCMs. Highlights Thermal transport in functionalized graphene/palmitic acid composites is studied. Effects of functional group type/coverage on composite thermal properties are probed. Molecular dynamics simulations are used for thermal property analysis. The obtained insights promote the design of high‐performance phase‐change materials.

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Section: Resultsmentioning

confidence: 84%

Thermal transport properties of functionalized graphene/palmitic acid phase‐change composites: A molecular dynamics study

et al. 2023

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“…The thermal conductivity improvement was about 2.5 times higher because of the presence of graphite layers. Gao et al 103 simulated palmitic acid (a fatty acid) containing graphene. The addition of 5 weight percent of graphene increased the thermal conductivity of palmitic acid by about 36.4 and 40.4% in solid and liquid phases respectively.…”

Section: Background Overviewmentioning

confidence: 99%

“…These materials have simple structures and can be simulated using the hybrid potentials of PCFF and Leonard-Jones using the molecular dynamics method as one of the best force fields. Albeit, as listed in Table 1, several force fields were utilized for PCMs such as Snyder force field, 28 Ryckaert and Bellemans, 29,31 COMPASS, 41,45,51,65–67,70,78–81,87,96,102–108 PYS, 43,50 Weber, 47 Buckingham, 49,54 NERD, 53,68,71–73,86,94,97 EIM, 55 GROMOS, 57,60,61 CHARMM, 59,83,90 OPLSAA, 64,109 Universal force field (UFF), 75,82,95,111 PCFF, 37,76,84,85 TraPPE, 77 Dreiding, 89 Born–Mayer–Huggins (BMH), 93 GAFF, 98,101 CVFF. 110 Some of the utilized force fields were placed in the simulated material box of Table 8 in {} signs.…”

Section: A Molecular Dynamics Based Grouping (Pcm Simulation Table)mentioning

confidence: 99%

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

2022

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“…Various experimental conditions and operational levels result in large discrepancies between experimental results. As an effective method of simulation experiments, the development of molecular dynamics (MD) methods for simulating and predicting material properties is essential for reducing the experimental costs and revealing the mechanism behind the phenomenon 26–28 . MD can be a good way to analyze the thermal conductivity of materials under diverse operating conditions and the factors affecting the thermal conductivity of nanocomposites.…”

Section: Introductionmentioning

confidence: 99%

A method to improve the barrier performance of flexible riser internal pressure sheath—Heat transfer experiment and simulation

Meng,

Wen,

Liu

et al. 2023

J of Applied Polymer Sci

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A considerable amount of acidic gas penetrates into the annulus between the internal pressure sheath and the outer protective sheath during the service of flexible risers, which will inevitably lead to corrosion of the metal functional layer. Many researchers have modified nanocomposites from the mass transfer perspective to reduce the materials' permeability coefficient. While permeation is an integrated process of heat and mass transfer process, heat distribution directly impacts gas permeation. Herein, the thermal conductivity of flexible riser liner materials is predicted for the first time by a combination of molecular dynamics and experiments, and then the radial temperature distribution under different seawater temperatures and internal fluid temperatures is investigated by finite element analysis. Finally, the effect of temperature distribution on the permeation coefficient was analyzed. The results demonstrate that the thermal conductivity can be predicted by molecular dynamics simulation, and the thermal conductivity of (polyvinylidene difluoride) PVDF/TiO2 decreases, while the thermal conductivity of PVDF/carbon nanotube (CNT) increases compared with pure PVDF. The temperature distribution of the internal pressure sheath material decreases when condensate water is present. As the fluid temperature rises from 30 to 110°C, the maximum increase ratio in the permeability of PVDF/CNT over PVDF increased from 3.6% to 14.8%, and the maximum decrease ratio of PVDF/TiO2 permeability coefficient compared with PVDF is from 1.2% to 4.6%. The results present a new idea to improve the barrier properties of materials by decreasing thermal conductivity.

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Palmitic acid graphene composite phase change materials: A molecular dynamics simulation

Cited by 14 publications

References 29 publications

Thermal transport properties of functionalized graphene/palmitic acid phase‐change composites: A molecular dynamics study

Thermal transport properties of functionalized graphene/palmitic acid phase‐change composites: A molecular dynamics study

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

A method to improve the barrier performance of flexible riser internal pressure sheath—Heat transfer experiment and simulation

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