Related Experiment Video
Updated: Jul 2, 2026

Experimental Methods for Investigation of Shape Memory Based Elastocaloric Cooling Processes and Model Validation
Published on: May 2, 2016
Molecular dynamics simulations of phase change materials for thermal energy storage: a review
Hossein Tafrishi1, Sadegh Sadeghzadeh2, Rouhollah Ahmadi3
1MSc Student of Energy Systems Engineering, School of Advanced Technologies, Iran University of Science and technology Tehran Iran.
Abstract:
Phase change materials (PCM) have had a significant role as thermal energy transfer fluids and nanofluids and as media for thermal energy storage. Molecular dynamics (MD) simulations, can play a significant role in addressing several thermo-physical problems of PCMs at the atomic scale by providing profound insights and new information. In this paper, the reviewed research is classified into five groups: pure PCM, mixed PCM, PCM containing nanofillers, nano encapsulated PCM, and PCM in nanoporous media. A summary of the equilibrium and non-equilibrium MD simulations of PCMs and their results is presented as well. The primary results of the simulated systems are demonstrated to be efficient in manufacturing phase change materials with better thermal energy storage features. The goals of these studies are to achieve higher thermal conductivity, higher thermal capacity, and lower density change, determine the melting point, and understand the molecular behaviors of PCM composites. A molecular dynamics-based grouping (PCM simulation table) was presented that is very useful for the future roadmap of PCM simulation. In the end, the PCFF force field is presented in detail and a case problem is studied for more clarity. The results show that simulating the PCMs with a similar strategy could be performed systematically. Results of investigations of thermal conductivity enhancement showed that this characteristic can be increased at the nano-scale by the orientation of PCM molecules.
More Related Videos
06:37Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
10:36Author Spotlight: Optimization of Airflow Velocities in Battery Cooling Systems for Enhanced Thermal Performance and Reduced Energy Consumption
Published on: November 3, 2023
Related Concept Videos
Phase Transitions
Phase Transitions: Melting and Freezing
Phase Transitions: Sublimation and Deposition
States of Matter and Phase Changes
Phase Changes
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
Phase Transitions