Nano Computational Methods Used for Physical Properties Estimation of Poly(vinylidene fluoride) Polymer

Physical properties of poly (vinylidene fluoride) (PVDF) is studied using Molecular Dynamics simulations.Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used to perform simulations by advancedalgorithms. Equilibrium structure of PVDF chains was obtained by quantum chemistry based force field. It was foundthat physical properties estimation using MD simulations from nanometric systems has sufficient precision. Thecalculated density of system were comprised by experimental results in the temperature range of 300-600 K and anaveraged error of 1.8% was observed that is in good agreement with experimental data.

کلیدواژه ها:

Nano Computation ، Molecular Dynamics ، Physical Properties Estimation ، LAMMPS ، PV