Investigation of the thermal properties of phase change materials encapsulated in capped carbon nanotubes using molecular dynamics simulations

Abbaspour, Mohsen; Jorabchi, Majid Namayandeh; Akbarzadeh, Hamed; Ebrahimnejad, Azra

doi:10.1039/d1ra02033a

Cited by 18 publications

(4 citation statements)

References 53 publications

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“…This is because the increased thermal energy causes the atoms vibrate more, which leads to a wider distribution of interatomic distances. As a result, the peak heights decrease and broaden as we move from T = 100K to 1000K [31]. Secondly, the deformation of the CNTs that may due to an applied strain can also be observed in the RDF plots.…”

Section: Effects Of Strain and Structural Analysismentioning

confidence: 93%

Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations

Zahra,

Shahzad,

Manzoor

et al. 2024

PLoS ONE

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Equilibrium molecular dynamics (EMD) simulations have been performed to investigate the structural analysis and thermal conductivity (λ) of semiconducting (8,0) and metallic (12,0) zigzag single-walled carbon nanotubes (SWCNTs) for varying ±γ(%) strains. For the first time, the present outcomes provide valuable insights into the relationship between the structural properties of zigzag SWCNTs and corresponding thermal behavior, which is essential for the development of high-performance nanocomposites. The radial distribution function (RDF) has been employed to assess the buckling and deformation understandings of the (8,0) and (12,0) SWCNTs for a wide range of temperature T(K) and varying ±γ(%) strains. The visualization of SWCNTs shows that the earlier buckling and deformation processes are observed for semiconducting SWCNTs as compared to metallic SWCNTs for high T(K) and it also evident through an abrupt increase in RDF peaks. The RDF and visualization analyses demonstrate that the (8,0) SWCNTs can more tunable under compressive than tensile strains, however, the (12,0) zigzag SWCNTs indicate an opposite trend and may tolerate more tensile than compressive strains. Investigations show that the tunable domain of ±γ(%) strains decreases from (-10%≤ γ ≤+19%) to (-5%≤ γ ≤+10%) for (8,0) SWCNTs and the buckling process shifts to lower ±γ(%) for (12,0) SWCNTs with increasing T(K). For intermediate-high T(K), the λ(T) of (12,0) SWCNTs is high but the (8,0) SWCNTs show certainly high λ(T) for low T(K). The present λ(T, ±γ) data are in reasonable agreement with parts of previous NEMD, GK-HNEMD data and experimental investigations with simulation results generally under predicting the λ(T, ±γ) by the ∼1% to ∼20%, regardless of the ±γ(%) strains, depending on T(K). Our simulation data significantly expand the strain range to -10% ≤ γ ≤ +19% for both zigzag SWCNTs, depending on temperature T(K). This extension of the range aims to establish a tunable regime and delve into the intrinsic characteristics of zigzag SWCNTs, building upon previous work.

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Section: Effects Of Strain and Structural Analysismentioning

confidence: 93%

Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations

Zahra,

Shahzad,

Manzoor

et al. 2024

PLoS ONE

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“…Abbaspour et al 109 investigated the encapsulation of n -eicosane and n -octadecane paraffin in different CNTs. The effect of adding various metal nanoclusters (such as Cu, Ag, and Al) to encapsulated n -octadecane was studied.…”

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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“…[16] An increasing number of experimental studies have demonstrated that metal or metal oxide nanoparticles confined in capped car-bon nanotubes exhibit different catalytic activities, which provided confinement energy to enable prediction of confinement effects on catalytic activities in different reactions. [27] All of these indicate that materials in confined space show powerful application prospects.…”

Section: Introductionmentioning

confidence: 99%

Liquid-liquid phase transition in confined liquid titanium

Zhang¹,

Duan²,

Zheng³

et al. 2023

Chinese Phys. B

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Here, we report the layering and liquid-liquid phase transition of the liquid titanium confined between two parallel panel walls. Abnormal changes in the volume and the potential energy confirm the existence of the liquid-liquid phase transition of the liquid titanium. The typical feature of the liquid-liquid phase transition is layering which is induced by the slit size, pressure and temperature. We highlight that the slit size and pressure would determine the number of the layers. In addition, with the change of the slit size, the density of the confined liquid expresses a fluctuating law. The phase diagram of the layering transition has been drawn to well understand the layering. This study provides insight into the liquid-liquid phase transition of the liquid metal in confined space.

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Investigation of the thermal properties of phase change materials encapsulated in capped carbon nanotubes using molecular dynamics simulations

Abstract: Nanocluster enhanced PCM and metal doped CNT PCM systems have lower melting points than the normal system.

Cited by 18 publications

References 53 publications

Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations

Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations

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

Liquid-liquid phase transition in confined liquid titanium

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