Damghan UniversityJournal of Nano Simulation3092-77222220260601Evaluation of structural and bulk properties of α -Linoleate methyl ester biodiesel using Molecular Dynamics simulations19212910.22128/jons.2026.3170.1015ENMahvash YarahmadiChemistry,basic Science,Shahid Madani Azerbayjan university,Tabriz,IranJaber JahanbinComputational Simulation lab,basic science,Shahid Madani Azerbayjan university, Tabriz ,IranJournal Article20251129Today, replacing fossil fuels with biofuels is essential due to their pollution and non-<br />renewability. Biodiesel, a biofuel, has unique environmental properties and similar performance <br />to diesel fuel. The strategic component of biodiesel is the α-linoleate methyl ester molecule, in <br />which the acidic properties of fatty acid chains, hydrogen bond formation strength, and other <br />thermodynamic parameters that determine the quality of biodiesel have not been well studied. In <br />this study the bulk properties of α -linoleate methyl ester has been investigated using molecular <br />dynamics computations. At first step, by the density functional theory (DFT) was determinate the<br />optimization structural with the least energy for a α- Linoleate methyl ester molecule in the <br />vacuum state. In the second step, the state and equilibrium phase of a set of α- Linoleate methyl <br />ester molecules were simulated using two methods: Monte Carlo and Molecular Dynamics. At <br />this step, the Monte Carlo simulation output was used as the Molecular Dynamics input, and the <br />Molecular Dynamics simulation was run at a temperature of 298K and a pressure of 1 atm. the <br />third step, the system was converted to a gaseous state at 600K and brought to 300K using the <br />annealing technique. At 300K, Molecular Dynamics was performed in the NPT ensemble. The results of these simulation calculations were compared with together and with<br />experimental data to gain a better understanding of the structure and behavior of this compound <br />under different conditions and it was observed that Molecular Dynamics provided the best <br />results.https://jons.du.ac.ir/article_2129_703413e1755fc6ddfc8983275c45e4a0.pdfDamghan UniversityJournal of Nano Simulation3092-77222220260601Energy-Efficient Methanol Dehydration Using Boron Nitride Nanotube Molecular Sieves: A Molecular Dynamics Study1017213010.22128/jons.2026.3201.1016ENJafar AzamatDepartment of Chemistry Education, Farhangian University, P.O. Box 14665-889, Tehran, Iran0000-0003-3939-6455Journal Article20251224Methanol-water separation is a major energy-requiring step in the chemical industry, where up to 70% of the energy demand is met using azeotropic distillation. The separation of Methanol-water mixture using BNNTs with a (5,5) and (6,6) structure embedded between impermeable graphene sheets was carried out using molecular dynamics (MD) simulations. The separation was done using an external pressure gradient (5-100 Mpa) at 298K. An analysis of permeation properties, density profiles, radial distribution functions, and H-bond analysis was done. The presence of a 0.69 nm (5,5) BNNT resulted in 100% rejection with a flux rate of 21.3 molecules/ns at 100 MPa for water, allowing it to pass through; for the (6,6) BNNT, the rate increased to 40.2 molecules/ns at 100 MPa, though a certain amount of methanol also permeated. The water flux had a linear dependence on the applied pressure given by the formula J = 0.76P+33.10 for (5,5) BNNTs and J = 1.58P+47.65 for (6,6) BNNTs. Rejection of the former was due to steric or kinetic diameters larger than 0.38 nm above the effective pore size and the dipole misalignment. The radial distribution functions show that the H-bond network is destroyed upon confinement, with gr peak values increasing from 2.85 Å for bulk molecules to 3.66 Å for (5,5) BNNTs and 4.45 Å for (6,6) BNNTs. The coordination number decreased from 4.2 for bulk molecules to 2.8. The results show that BNNT membranes have the design rules with 90% energy savings during a distillation process for biofuel cleaning.https://jons.du.ac.ir/article_2130_d137a9eafb775859594009350fbd2e5d.pdf