Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film

Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film

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 pred...

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Main Authors: Binqing Sun, Lixin Lu, Yong Zhu
Format: Article
Language:English
Published: MDPI AG 2019-10-01
Series:Materials
Subjects:
flavor organic molecules
ldpe film
molecular dynamics simulation
diffusion
Online Access:https://www.mdpi.com/1996-1944/12/21/3515
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spelling doaj-b698aaaed4c74cdc912959a5ae34869b2020-11-25T01:55:55ZengMDPI AGMaterials1996-19442019-10-011221351510.3390/ma12213515ma12213515Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE FilmBinqing Sun0Lixin Lu1Yong Zhu2Department of Packaging Engineering, Jiangnan University, Wuxi 214122, ChinaDepartment of Packaging Engineering, Jiangnan University, Wuxi 214122, ChinaDepartment of Packaging Engineering, Jinan University, Zhuhai 519070, ChinaThe 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 O<sub>2</sub> and H<sub>2</sub>O 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&#8217;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 O<sub>2</sub> and H<sub>2</sub>O, which can be well explained from the fraction of free volume (<i>FFV</i>) and interaction energy calculation results derived from MD simulation.https://www.mdpi.com/1996-1944/12/21/3515flavor organic moleculesldpe filmmolecular dynamics simulationdiffusion
collection DOAJ
language English
format Article
sources DOAJ
author Binqing Sun
Lixin Lu
Yong Zhu
spellingShingle Binqing Sun
Lixin Lu
Yong Zhu
Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film
Materials
flavor organic molecules
ldpe film
molecular dynamics simulation
diffusion
author_facet Binqing Sun
Lixin Lu
Yong Zhu
author_sort Binqing Sun
title Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film
title_short Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film
title_full Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film
title_fullStr Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film
title_full_unstemmed Molecular Dynamics Simulation on the Diffusion of Flavor, O<sub>2</sub> and H<sub>2</sub>O Molecules in LDPE Film
title_sort molecular dynamics simulation on the diffusion of flavor, o<sub>2</sub> and h<sub>2</sub>o molecules in ldpe film
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2019-10-01
description 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 O<sub>2</sub> and H<sub>2</sub>O 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&#8217;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 O<sub>2</sub> and H<sub>2</sub>O, which can be well explained from the fraction of free volume (<i>FFV</i>) and interaction energy calculation results derived from MD simulation.
topic flavor organic molecules
ldpe film
molecular dynamics simulation
diffusion
url https://www.mdpi.com/1996-1944/12/21/3515
work_keys_str_mv AT binqingsun moleculardynamicssimulationonthediffusionofflavorosub2subandhsub2subomoleculesinldpefilm
AT lixinlu moleculardynamicssimulationonthediffusionofflavorosub2subandhsub2subomoleculesinldpefilm
AT yongzhu moleculardynamicssimulationonthediffusionofflavorosub2subandhsub2subomoleculesinldpefilm
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