Exploring interaction of monopalmitin as impurities inside 30% biodiesel and 70% diesel (B30) mixture using molecular dynamics approach

Molecular dynamics simulations have been carried out in the 30% biodiesel and 70% diesel oil mixture (B30) with monopalmitin as impurities. Two simulation systems containing B30 and B30 with two monopalmitin molecules (monopalmitin A and monopalmitin B) were carried out at a temperature of 313 K and a pressure of 1 atm. NPT ensemble followed with NVT ensemble method were performed to equilibrate the system, and 100 ns of molecular dynamics production was carried out to predict the interaction in B30. Based on the simulation, the density of the biodiesel system has a value of 816.950 kg/m3. Monopalmitin A tends to be near hexadecane and linoleic acid with the highest probability at a distance of 0.5 and 0.7. In contrast, monopalmitin B tends to be near hexadecane with the highest probability of 0.51 nm.