Showing 3 results for Molecular Dynamics
R. Esmaeili, M.r. Dashtbayazi,
Volume 32, Issue 2 (12-2013)
Abstract
In the present work, molecular dynamics simulation method was used for determining Young's modulus, Shear modulus and Poisson’s ratio of Al-SiC nanocomposites, with different volume fractions of the reinforcements. For simulation, the open source package, LAMMPS, was used. After putting Aluminum and Silicon Carbide atoms in their initial positions, interatomic potentials between them were defined. EAM potential was used for Aluminum atoms, Morse potential was used for Al-C and Al-Si, and for C-C, Si-C, and Si-Si Tersoff potential was used. According to the elastic bounding principal, and the comparison between the simulations results and Voigt, Ruess and Halpin-Tsai micromechanical models showed that the results were close to the upper bound Voigt model.
M.r. Dashtbayazi, R. Esmaeili,
Volume 34, Issue 2 (7-2015)
Abstract
Based on molecular dynamics simulation results, a model was developed for determining elastic properties of aluminum nanocomposites reinforced with silicon carbide particles. Also, two models for prediction of density and price of nanocomposites were suggested. Then, optimal volume fraction of reinforcement was obtained by genetic algorithm method for the least density and price, and the highest elastic properties. Based on optimization results, the optimum volume fraction of reinforcement was obtained equal to 0.44. For this optimum volume fraction, optimum Young’s modulus, shear modulus, the price and the density of the nanocomposite were obtained 165.89 GPa, 111.37 GPa, 8.75 $/lb and 2.92 gr/cm3, respectively.
G. Pishevarz, H. Erfan Niya, E. Zaminpayma,
Volume 37, Issue 3 (12-2018)
Abstract
Abstract: In this work, the amounts of the adsorption of conjugated polymers onto graphene/ graphene oxide were examined by reactive force-field molecular dynamics simulation. The polymers were poly(3-hexylthiophene) (P3HT) and poly(phenothiazine vinylene-polythiophene)(PTZV-PT). The length and width of the graphene sheet were 95.19 Å and 54.16 Å, respectively. The graphene oxide sheets with different oxidation percentages were considered. The molecular dynamics simulation results demonstrated a higher amount of adsorption onto graphene oxide sheets in comparison to graphene; furthermore, poly(phenothiazine vinylene-polythiophene) revealed a larger amount of adsorption in comparison with poly(3-hexylthiophene) in both functionalized groups of hydroxyl and epoxy. Also, some structural properties of polymers, such as radius of gyration of polymer and radial distribution function, were calculated at different reactive sites.
