Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles

Abstract Interfacial adhesion between polymer matrix and reinforcing silica nanoparticles plays an important role in strengthening polypropylene (PP) composite. To improve the adhesion strength, the surface of silica nanoparticles can be modified by grafted functional molecules. Using atomistic simu...

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Autores principales:	V. Sorkin, Q. X. Pei, P. Liu, W. Thitsartarn, C. B. He, Y. W. Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2c2304ea1ed24ae387e7a5447a5f7834
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spelling	oai:doaj.org-article:2c2304ea1ed24ae387e7a5447a5f78342021-12-05T12:11:59ZAtomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles10.1038/s41598-021-02460-32045-2322https://doaj.org/article/2c2304ea1ed24ae387e7a5447a5f78342021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-02460-3https://doaj.org/toc/2045-2322Abstract Interfacial adhesion between polymer matrix and reinforcing silica nanoparticles plays an important role in strengthening polypropylene (PP) composite. To improve the adhesion strength, the surface of silica nanoparticles can be modified by grafted functional molecules. Using atomistic simulations, we examined the effect of functionalization of silica nanoparticles by hexamethyldisilazane (HMDS) and octyltriethoxysilane (OTES) molecules on the deformation and failure of silica-reinforced PP composite. We found that the ultimate tensile strength (UTS) of PP composite functionalized by OTES (28 MPa) is higher than that of HMDS (25 MPa), which is in turn higher than that passivated only by hydrogen (22 MPa). To understand the underlying mechanistic origin, we calculated the adhesive energy and interfacial strength of the interphase region, and found that both the adhesive energy and interfacial strength are the highest for the silica nanoparticles functionalized by OTES molecules, while both are the lowest by hydrogen. The ultimate failure of the polymer composite is initiated by the cavitation in the interphase region with the lowest mass density, and this cavitation failure mode is common for all the examined PP composites, but the cavitation position is dependent on the tail length of the functional molecules. The present work provides interesting insights into the deformation and cavitation failure mechanisms of the silica-reinforced PP composites, and the findings can be used as useful guidelines in selecting chemical agents for surface treatment of silica nanoparticles.V. SorkinQ. X. PeiP. LiuW. ThitsartarnC. B. HeY. W. ZhangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-14 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q V. Sorkin Q. X. Pei P. Liu W. Thitsartarn C. B. He Y. W. Zhang Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
description	Abstract Interfacial adhesion between polymer matrix and reinforcing silica nanoparticles plays an important role in strengthening polypropylene (PP) composite. To improve the adhesion strength, the surface of silica nanoparticles can be modified by grafted functional molecules. Using atomistic simulations, we examined the effect of functionalization of silica nanoparticles by hexamethyldisilazane (HMDS) and octyltriethoxysilane (OTES) molecules on the deformation and failure of silica-reinforced PP composite. We found that the ultimate tensile strength (UTS) of PP composite functionalized by OTES (28 MPa) is higher than that of HMDS (25 MPa), which is in turn higher than that passivated only by hydrogen (22 MPa). To understand the underlying mechanistic origin, we calculated the adhesive energy and interfacial strength of the interphase region, and found that both the adhesive energy and interfacial strength are the highest for the silica nanoparticles functionalized by OTES molecules, while both are the lowest by hydrogen. The ultimate failure of the polymer composite is initiated by the cavitation in the interphase region with the lowest mass density, and this cavitation failure mode is common for all the examined PP composites, but the cavitation position is dependent on the tail length of the functional molecules. The present work provides interesting insights into the deformation and cavitation failure mechanisms of the silica-reinforced PP composites, and the findings can be used as useful guidelines in selecting chemical agents for surface treatment of silica nanoparticles.
format	article
author	V. Sorkin Q. X. Pei P. Liu W. Thitsartarn C. B. He Y. W. Zhang
author_facet	V. Sorkin Q. X. Pei P. Liu W. Thitsartarn C. B. He Y. W. Zhang
author_sort	V. Sorkin
title	Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
title_short	Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
title_full	Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
title_fullStr	Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
title_full_unstemmed	Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
title_sort	atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/2c2304ea1ed24ae387e7a5447a5f7834
work_keys_str_mv	AT vsorkin atomisticscaleanalysisofthedeformationandfailureofpolypropylenecompositesreinforcedbyfunctionalizedsilicananoparticles AT qxpei atomisticscaleanalysisofthedeformationandfailureofpolypropylenecompositesreinforcedbyfunctionalizedsilicananoparticles AT pliu atomisticscaleanalysisofthedeformationandfailureofpolypropylenecompositesreinforcedbyfunctionalizedsilicananoparticles AT wthitsartarn atomisticscaleanalysisofthedeformationandfailureofpolypropylenecompositesreinforcedbyfunctionalizedsilicananoparticles AT cbhe atomisticscaleanalysisofthedeformationandfailureofpolypropylenecompositesreinforcedbyfunctionalizedsilicananoparticles AT ywzhang atomisticscaleanalysisofthedeformationandfailureofpolypropylenecompositesreinforcedbyfunctionalizedsilicananoparticles
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Atomistic-scale analysis of the deformation and failure of polypropylene composites reinforced by functionalized silica nanoparticles

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