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Article

Molecular Dynamics Simulation on the Diffusion of Flavor, O2 and H2O Molecules in LDPE Film

by 1,2, 1,* and 3
1
Department of Packaging Engineering, Jiangnan University, Wuxi 214122, China
2
Department of Packaging Engineering, Tianjin University of Science and Technology, Tianjin 300222, China
3
Department of Packaging Engineering, Jinan University, Zhuhai 519070, China
*
Author to whom correspondence should be addressed.
Materials 2019, 12(21), 3515; https://doi.org/10.3390/ma12213515
Received: 12 August 2019 / Revised: 23 October 2019 / Accepted: 23 October 2019 / Published: 26 October 2019
The diffusion of five flavor organic molecules, including D-limonene, myrcene, ethyl hexanoate, 2-nonanone, and linalool in low density polyethylene (LDPE) film were investigated by combined experimental and molecular dynamics (MD) simulation studies. The diffusion coefficients derived from the prediction model, experimental determination, and MD simulation were compared, and the related microscopic diffusion mechanism was investigated. The effects of the presence of the flavor organic molecules on the diffusion of O2 and H2O in polyethylene (PE) were also studied by MD simulation. Results show that: The diffusion of five flavor molecules in LDPE is well followed to Fick’s second law by the immersion experiment; MD simulation indicates the dual mode diffusion mechanism of the flavor molecules is in LDPE; the diffusion coefficients from MD simulation are close to those from the experimental determination, but are slightly larger than those values; the presence of the flavor organic molecules hinders the diffusion of O2 and H2O, which can be well explained from the fraction of free volume (FFV) and interaction energy calculation results derived from MD simulation. View Full-Text
Keywords: flavor organic molecules; LDPE film; molecular dynamics simulation; diffusion flavor organic molecules; LDPE film; molecular dynamics simulation; diffusion
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MDPI and ACS Style

Sun, B.; Lu, L.; Zhu, Y. Molecular Dynamics Simulation on the Diffusion of Flavor, O2 and H2O Molecules in LDPE Film. Materials 2019, 12, 3515. https://doi.org/10.3390/ma12213515

AMA Style

Sun B, Lu L, Zhu Y. Molecular Dynamics Simulation on the Diffusion of Flavor, O2 and H2O Molecules in LDPE Film. Materials. 2019; 12(21):3515. https://doi.org/10.3390/ma12213515

Chicago/Turabian Style

Sun, Binqing, Lixin Lu, and Yong Zhu. 2019. "Molecular Dynamics Simulation on the Diffusion of Flavor, O2 and H2O Molecules in LDPE Film" Materials 12, no. 21: 3515. https://doi.org/10.3390/ma12213515

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