Document Type : Original Article

Authors

• Mahvash Yarahmadi ¹
• Jaber Jahanbin ²

¹ Chemistry,basic Science,Shahid Madani Azerbayjan university,Tabriz,Iran

² Computational Simulation lab,basic science,Shahid Madani Azerbayjan university, Tabriz ,Iran

Abstract

Today, replacing fossil fuels with biofuels is essential due to their pollution and non-
renewability. Biodiesel, a biofuel, has unique environmental properties and similar performance
to diesel fuel. The strategic component of biodiesel is the α-linoleate methyl ester molecule, in
which the acidic properties of fatty acid chains, hydrogen bond formation strength, and other
thermodynamic parameters that determine the quality of biodiesel have not been well studied. In
this study the bulk properties of α -linoleate methyl ester has been investigated using molecular
dynamics computations. At first step, by the density functional theory (DFT) was determinate the
optimization structural with the least energy for a α- Linoleate methyl ester molecule in the
vacuum state. In the second step, the state and equilibrium phase of a set of α- Linoleate methyl
ester molecules were simulated using two methods: Monte Carlo and Molecular Dynamics. At
this step, the Monte Carlo simulation output was used as the Molecular Dynamics input, and the
Molecular Dynamics simulation was run at a temperature of 298K and a pressure of 1 atm. the
third step, the system was converted to a gaseous state at 600K and brought to 300K using the
annealing technique. At 300K, Molecular Dynamics was performed in the NPT ensemble. The results of these simulation calculations were compared with together and with
experimental data to gain a better understanding of the structure and behavior of this compound
under different conditions and it was observed that Molecular Dynamics provided the best
results.

Graphical Abstract

Keywords

• Molecular simulation
• Monte Carlo
• computational structure
• clean feuel