Sustainable Fatty Acid Ternary Eutectic Mixtures as Phase Change Materials: Experimental Insights and Molecular Dynamics Simulation
Subject Areas : Applied smart materials
Iman Khanmohammadi
1
,
Leila Vafajoo
2
,
Mohammad Hossein Vakili
3
1 -
2 -
3 -
Keywords: Solid-Liquid Equilibrium (SLE), Phase Change Material (PCM), Melting Temperature, Energy Storage Solutions, Molecular Dynamics (MD), Environmentally Friendly Materials,
Abstract :
Fatty acids and their eutectic mixtures are widely recognized as desirable Phase Change Materials (PCMs) for low-to-medium temperature energy storage applications. This is due to their high energy storage density, biodegradability, sustainability, and compatibility with existing thermal systems. In the present study, the solid-liquid phase equilibrium (SLE) was investigated for ten ternary mixtures composed of Capric acid (CA), Undecylic acid (UA), Pentadecanoic acid (PA), Margaric acid (MA), and Stearic acid (SA). Both equilibrium and non-equilibrium Molecular Dynamics (MD) simulations were conducted to evaluate the thermal performance of these mixtures as PCMs. Key thermodynamic and structural properties, including temperature profiles, molecular bond energy, internal energy fluctuations, heat flux, Mean Square Displacement (MSD), hydrogen bonding interactions, and Radial Distribution Functions (RDF), were rigorously analyzed. Following the structural characterization, the melting temperatures of the ternary mixtures were predicted. The results demonstrated a strong agreement between the computational MD values and the experimental data. The comparison revealed that the developed MD simulation model predicts the melting points with high precision, showing an Average Absolute Relative Deviation (AARD) of less than 0.06%.
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