HomeCasesThermal decomposition of epoxy molecules.

Thermal decomposition of epoxy molecules.


Thermal decomposition of epoxy resin is crucial in the design of plastic recycling processes. Typically, polymer molecules decompose into various small molecules at high temperatures.

Such reaction processes can be simulated using classical molecular dynamics (MD) with a reactive force field (ReaxFF), which allows detailed analysis of decomposition reactions.

However, fitting the force field parameters of ReaxFF is difficult. To address this, we have performed calculations using PFP, a pre-trained universal potential, and compared the results with ReaxFF.

Figure 1. Structure of an epoxy monomer. 

Computational Details 

A structural model consisting of 15 molecules of epoxy resin monomers was used for the simulations (see Figure 1). These molecules were equilibrated with the NPT ensemble. The system density of 0.95 g/cm³ obtained using PFP is in agreement with experimental results and previous studies using ReaxFF.

We then performed NVT simulations in which the temperature was gradually increased to evaluate the thermal decomposition reactions.

Figure 2: epoxy monomers

Results and Discussion

The number of molecules in the cell is plotted as a function of time in Figure 3. The results at a final temperature (T_end) of 2300 K (Figure 3(a)) show that the number of epoxy molecules decreases from about 2000 K, followed by the formation of small molecules. This suggests that there is an initial dissociation of ether bonds followed by thermal decomposition. The formation of small molecules occurs in the sequence CH2O, CO, then CH4.

At a higher final temperature of T_end = 4300 K, we observe the production of H2, CO, and H2O above 2000 K (Figure 3(b)). Compared to the results at T_end = 2300 K, the decomposition continues to smaller molecules. These results are consistent with previous research and demonstrate that PFP can accurately calculate thermal decomposition of organic molecules.

Figure 3: Number of molecules as a function of time for different final temperatures: (a) low temperature condition Tend = 2300 K and (b) high temperature condition Tend  = 4300 K.  The initial temperature Tbegin = 300 K and temperature increase rate r = 500 K/ps were used. 

Calculation Condition


[1] Diao, Z.; Zhao, Y.; Chen, B.; Duan, C.; Song, S. Journal of Analytical and Applied Pyrolysis 2013, 104, 618-624
Contact Us
Go to List of Cases

Matlantis: 3 Key Features

Matlantis supports companies exploring innovative materials for a sustainable future.


汎用性 / Versatile イメージ
Supports a wide range of elements and structures

Matlantis can simulate properties of molecules and crystal systems, including unknown materials. Any combinations of 72 elements are currently supported, and more elements will be added.


高速 / High Speed イメージ
Over 10,000x faster than conventional methods

The atomistic simulation tasks that take hours to months using density functional theory (DFT) on a high-performance computer can be finished in only a few seconds using Matlantis.


使いやすさ / Easy to Use イメージ
Just open your browser to run simulations

Thanks to the pre-trained deep learning model, physical property calculation library, and high-performance computing environment, no hardware or software installations are required for performing simulations. Unlike conventional machine learning potentials, Matlantis requires no data collection or training by users.

Go to Product Detail