Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging Material
This article focuses on the study related to the estimation of packaging material properties of cellulose–wax nanocomposite using molecular dynamics simulation (MDS). Cellulose based packaging material is gaining lot of importance due to its good material properties and low cost. Cellulose with smal...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-08-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/16/9501 |
| _version_ | 1797432104657616896 |
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| author | Chandra Mouli R. Madhuranthakam Shannon Q. Fernandes Antonella Piozzi Iolanda Francolini |
| author_facet | Chandra Mouli R. Madhuranthakam Shannon Q. Fernandes Antonella Piozzi Iolanda Francolini |
| author_sort | Chandra Mouli R. Madhuranthakam |
| collection | DOAJ |
| description | This article focuses on the study related to the estimation of packaging material properties of cellulose–wax nanocomposite using molecular dynamics simulation (MDS). Cellulose based packaging material is gaining lot of importance due to its good material properties and low cost. Cellulose with small amount of plant-derived wax (nonacosane-10-ol and nonacosane-5,10-diol) offers higher mechanical strength and modulus of elasticity compared to the conventional synthetic polymer materials. In this article, in addition to the estimation of mechanical properties, the thermal stability of the proposed ecofriendly cellulose–wax composite is evaluated by estimating the glass transition temperature which essentially provides critical information on the glassy state and rubbery state of this biopolymer. The glass transition temperature of this composite changes significantly compared to that of pure cellulose (which also suffers from poor mechanical strength). Transport properties such as diffusion volume and diffusion coefficient of oxygen, nitrogen, and water are estimated using the results obtained from MDS. The diffusion coefficients of these species within the cellulose–wax composite are analyzed using the diffusion volume and interaction energies of these constituents with the wax and cellulose. |
| first_indexed | 2024-03-09T09:55:28Z |
| format | Article |
| id | doaj.art-80468aa045f7446c97de7c12ef737e78 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-09T09:55:28Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-80468aa045f7446c97de7c12ef737e782023-12-01T23:48:55ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-08-012316950110.3390/ijms23169501Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging MaterialChandra Mouli R. Madhuranthakam0Shannon Q. Fernandes1Antonella Piozzi2Iolanda Francolini3Chemical Engineering Department, Abu Dhabi University, Abu Dhabi 59911, United Arab EmiratesChemical and Biomolecular Engineering Department, Lehigh University, Bethlehem, PA 18015, USADepartment of Chemistry, Sapienza University of Rome, 00185 Rome, ItalyDepartment of Chemistry, Sapienza University of Rome, 00185 Rome, ItalyThis article focuses on the study related to the estimation of packaging material properties of cellulose–wax nanocomposite using molecular dynamics simulation (MDS). Cellulose based packaging material is gaining lot of importance due to its good material properties and low cost. Cellulose with small amount of plant-derived wax (nonacosane-10-ol and nonacosane-5,10-diol) offers higher mechanical strength and modulus of elasticity compared to the conventional synthetic polymer materials. In this article, in addition to the estimation of mechanical properties, the thermal stability of the proposed ecofriendly cellulose–wax composite is evaluated by estimating the glass transition temperature which essentially provides critical information on the glassy state and rubbery state of this biopolymer. The glass transition temperature of this composite changes significantly compared to that of pure cellulose (which also suffers from poor mechanical strength). Transport properties such as diffusion volume and diffusion coefficient of oxygen, nitrogen, and water are estimated using the results obtained from MDS. The diffusion coefficients of these species within the cellulose–wax composite are analyzed using the diffusion volume and interaction energies of these constituents with the wax and cellulose.https://www.mdpi.com/1422-0067/23/16/9501nonacosan-10-olnonacosan-5,10-diolcellulose nanocompositegas diffusionmolecular simulationsglass transition temperature |
| spellingShingle | Chandra Mouli R. Madhuranthakam Shannon Q. Fernandes Antonella Piozzi Iolanda Francolini Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging Material International Journal of Molecular Sciences nonacosan-10-ol nonacosan-5,10-diol cellulose nanocomposite gas diffusion molecular simulations glass transition temperature |
| title | Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging Material |
| title_full | Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging Material |
| title_fullStr | Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging Material |
| title_full_unstemmed | Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging Material |
| title_short | Mechanical Properties and Diffusion Studies in Wax–Cellulose Nanocomposite Packaging Material |
| title_sort | mechanical properties and diffusion studies in wax cellulose nanocomposite packaging material |
| topic | nonacosan-10-ol nonacosan-5,10-diol cellulose nanocomposite gas diffusion molecular simulations glass transition temperature |
| url | https://www.mdpi.com/1422-0067/23/16/9501 |
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