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Investigating the effect of external heat flux and atomic structure on the thermal behavior and phase change process of sodium sulfate/magnesium chloride hexahydrate and paraffin with molecular dynamics simulation

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Abstract

Phase change materials (PCMs) are capable of thermal energy storage since they have a set melting point and a high latent heat of melting. PCMs offer up to 15 times the heat capacity per unit volume compared to conventional storage materials. The results show that laboratory methods were expensive and time-consuming. Therefore, using the molecular dynamics (MD) simulation method, this study investigated the effect of external heat flux (EHF) (0.001–0.005 W m−2) and structural type (paraffin (S2) and sodium sulfate/magnesium chloride hexahydrate (S1)) on the thermal behavior (TB) and phase change process (PCP). The effect of these two factors was investigated on the temperature profile, heat flux (HF), charge, and discharge times. The results showed that the thermal and atomic properties of S1 are better than S2. As a result, the composite of two PCMs improves the properties. Due to its performance and safety, it can be used in industries. On the other hand, the EHF in S1 increases the HF, temperature, charge, and discharge time.

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Abbreviations

PCM:

Phase change material

S1:

Sodium sulfate/magnesium chloride hexahydrate

S2:

Paraffin

TB:

Thermal behavior

PCP:

Phase change process

HF:

Heat flux

MD:

Molecular dynamics

EHF:

External heat flux

a i :

Acceleration of the particle (m s−2)

ρ β :

An attraction force caused by the presence of particles in the simulated box

ϕ β :

A repulsive force caused by atomic charge density.

k B :

Boltzmann constant (1.380649 × 10−23 J K−1)

F α :

Constant coefficient between 0 and 1

ε ij :

Depth of the potential well (kJ mol−1)

r ij :

Distance between particles (m)

r :

Distance of the particles from each other

U ij :

Electric potential (eV)

σ ij :

Finite distance in which the potential is zero (Å)

J :

Heat flux (Wm−2)

m i :

Mass of the particle (g)

N fs :

Number of degrees of freedom

u i :

Potential of a particle (eV)

T :

System temperature (K)

V :

Total volume of particles (Å3)

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Authors and Affiliations

  1. Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Iran

    Mohammadreza Zamani, Davood Toghraie, Babak Mehmandoust & Reza Abedinzadeh

  2. Mechanical Engineering Department, Science and Research Branch, Islamic Azad Univeristy, Tehran, Iran

    Mohammad Najafi

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  1. Mohammadreza Zamani
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Zamani, M., Toghraie, D., Mehmandoust, B. et al. Investigating the effect of external heat flux and atomic structure on the thermal behavior and phase change process of sodium sulfate/magnesium chloride hexahydrate and paraffin with molecular dynamics simulation. J Therm Anal Calorim 149, 2199–2207 (2024). https://doi.org/10.1007/s10973-023-12826-6

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