Evaluation of Heat Storage Materials with J-OCTA

For mannitol, a sugar alcohol, the latent heat of fusion was evaluated using Molecular Dynamics (MD). The enthalpy difference at the melting point was calculated by changing the temperature from the crystalline state. The computational results showed good agreement with experimental values, demonstrating effectiveness for predicting the performance of heat storage materials.

Use Cases Highlights

Latent heat of fusion calculation for sugar alcohols
Observation of state changes using MD simulation
Analysis of latent heat of fusion from enthalpy changes

Calculation of latent heat of fusion for sugar alcohols

The unit crystal model and computational model of mannitol are shown. Temperature jumps from the crystalline state to various temperatures are applied, and melting behavior is observed.

(Left) Unit crystal model of mannitol, (Right) calculation model

Observation of state changes in MD simulations

Density and structural changes before and after melting at each temperature are shown. From the density changes, the melting point is confirmed to be 440 K, and structural changes can also be visually confirmed.

Density results at each temperature and structural changes around the melting point

Analysis of latent heat of fusion from enthalpy change

The enthalpy results at each temperature are shown. From the enthalpy change at the melting point of 440 K, the latent heat of fusion was calculated as 196.8 kJ/kg.

Enthalpy results at each temperature

Reference

[1] H. de Waard　J. Phys. Chem. B 2010, 114, 429–436
[2] Inagaki, Ishida, Analysis of theoretical properties of sugar alcohols as latent heat storage materials, Proceedings of the Annual Meeting on Molecular Science, 2014

Details of analysis