Details

Autor(en) / Beteiligte

• Wang, Zhi-Wei
• Li, Bo
• Lin, Qin-Bao
• Hu, Chang-Ying

Titel

Two-phase molecular dynamics model to simulate the migration of additives from polypropylene material to food

Ist Teil von

• International journal of heat and mass transfer, 2018-07, Vol.122, p.694-706

Ort / Verlag

Oxford: Elsevier Ltd

Erscheinungsjahr

2018

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •A two-phase molecular dynamics model to simulate the migration.•Diffusion coefficients and activation energies from MD simulations.•Combined effect among structure, interaction energy, food simulant and temperature.•Molecules vibration for a long time rather than hopping. Migration of chemical additives from polypropylene material to food simulants (50% ethanol solution and isooctane) at the temperature of 293, 313 and 343 K are investigated by using molecular dynamics (MD) simulation technique based on the classical mechanics. A two-phase MD model is firstly established to simulate the migration dynamic process. The migration dynamic details are obtained, especially for the significant kinetic parameter of diffusion coefficient. The accuracy of MD simulation is assessed by comparing the diffusion coefficients obtained by MD simulations, experiments and Piringer model. It is indicated that the diffusion coefficients of additives obtained from two-phase MD model are generally within one order of magnitude of the corresponding experiments. The two-phase MD model of polypropylene – food simulant offers fairly good predictive ability, which means MD simulation technique is a powerful way to predict the migration process and level of additives from polypropylene material to food. In addition, different influencing factors for additive migration are examined including the additive molecular structure, interaction energy between additive molecule and polypropylene, food simulant and temperature. The movement trajectories of additives in polypropylene – food simulant cells at different simulation time suggest that the additive molecules vibrate rather than hopping for a long time, until they find the equal or larger transport channel to diffuse.