Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites

In this research, experimental and theoretical method are used to improve and optimized the thermo-mechanical properties of hybrid Epoxy/TiO2/SiO2 nano-Composites. For investigation of the influence of weight percentage of Silica toward Titana in TiO2–SiO2 hybrid nanoparticles on tensile properties...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Akbar Takari, Ahmad Reza Ghasemi, Masood Hamadanian, Marzieh Sarafrazi, Ahmad Najafidoust
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	TiO2–SiO2 hybrid nanoparticle Response surface methodology Mechanical properties Molecular dynamics simulation Polymers and polymer manufacture TP1080-1185
Acceso en línea:	https://doaj.org/article/ceb71be4b05147df9de3c8c179051b53
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:ceb71be4b05147df9de3c8c179051b53
record_format	dspace
spelling	oai:doaj.org-article:ceb71be4b05147df9de3c8c179051b532021-11-24T04:23:53ZMolecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites0142-941810.1016/j.polymertesting.2020.106890https://doaj.org/article/ceb71be4b05147df9de3c8c179051b532021-01-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S014294182032119Xhttps://doaj.org/toc/0142-9418In this research, experimental and theoretical method are used to improve and optimized the thermo-mechanical properties of hybrid Epoxy/TiO2/SiO2 nano-Composites. For investigation of the influence of weight percentage of Silica toward Titana in TiO2–SiO2 hybrid nanoparticles on tensile properties of epoxy, the composite was optimized by surface methodology. Thirteen experiments were designed by using design expert commercial software totally. The TiO2–SiO2 hybrid nanoparticles were synthesized by sol-gel method. Then, epoxy/TiO2–SiO2 nanocomposites were prepared by direct mixing method. Four factors as elongation at break (EAB), yield strength (σy), ultimate strength (σu) and elastic modulus (E) were investigated by using tensile test device. The optimization results showed that the best (EAB), (σy), (σu) and (E) outcomes are 29.3, 17.72, 17.43 and 4.34% respectively with 14.64% weight percent of Silica in total amount of TiO2–SiO2 0.73% hybrid nanoparticles. In order to investigate the chemical and thermo-mechanical properties of nanocomposite as tensile tests, TGA, XRD, FT-IR, SEM, EDX and DRS analysis were performed. In addition, due to the high reliability in predicting the reaction among different materials and comparing with the results of experimental work, which is based on polymer-nanoparticle interaction energy, molecular dynamics simulation (MD) were used. The simulations were performed by using materials studio (MS) software. The numerical and analytical results show that the presence of small amount of Silica beside Titanium creates a strong interaction between fillers and epoxy resin.Akbar TakariAhmad Reza GhasemiMasood HamadanianMarzieh SarafraziAhmad NajafidoustElsevierarticleTiO2–SiO2 hybrid nanoparticleResponse surface methodologyMechanical propertiesMolecular dynamics simulationPolymers and polymer manufactureTP1080-1185ENPolymer Testing, Vol 93, Iss , Pp 106890- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	TiO2–SiO2 hybrid nanoparticle Response surface methodology Mechanical properties Molecular dynamics simulation Polymers and polymer manufacture TP1080-1185
spellingShingle	TiO2–SiO2 hybrid nanoparticle Response surface methodology Mechanical properties Molecular dynamics simulation Polymers and polymer manufacture TP1080-1185 Akbar Takari Ahmad Reza Ghasemi Masood Hamadanian Marzieh Sarafrazi Ahmad Najafidoust Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites
description	In this research, experimental and theoretical method are used to improve and optimized the thermo-mechanical properties of hybrid Epoxy/TiO2/SiO2 nano-Composites. For investigation of the influence of weight percentage of Silica toward Titana in TiO2–SiO2 hybrid nanoparticles on tensile properties of epoxy, the composite was optimized by surface methodology. Thirteen experiments were designed by using design expert commercial software totally. The TiO2–SiO2 hybrid nanoparticles were synthesized by sol-gel method. Then, epoxy/TiO2–SiO2 nanocomposites were prepared by direct mixing method. Four factors as elongation at break (EAB), yield strength (σy), ultimate strength (σu) and elastic modulus (E) were investigated by using tensile test device. The optimization results showed that the best (EAB), (σy), (σu) and (E) outcomes are 29.3, 17.72, 17.43 and 4.34% respectively with 14.64% weight percent of Silica in total amount of TiO2–SiO2 0.73% hybrid nanoparticles. In order to investigate the chemical and thermo-mechanical properties of nanocomposite as tensile tests, TGA, XRD, FT-IR, SEM, EDX and DRS analysis were performed. In addition, due to the high reliability in predicting the reaction among different materials and comparing with the results of experimental work, which is based on polymer-nanoparticle interaction energy, molecular dynamics simulation (MD) were used. The simulations were performed by using materials studio (MS) software. The numerical and analytical results show that the presence of small amount of Silica beside Titanium creates a strong interaction between fillers and epoxy resin.
format	article
author	Akbar Takari Ahmad Reza Ghasemi Masood Hamadanian Marzieh Sarafrazi Ahmad Najafidoust
author_facet	Akbar Takari Ahmad Reza Ghasemi Masood Hamadanian Marzieh Sarafrazi Ahmad Najafidoust
author_sort	Akbar Takari
title	Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites
title_short	Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites
title_full	Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites
title_fullStr	Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites
title_full_unstemmed	Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites
title_sort	molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/tio2/sio2 nano-composites
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/ceb71be4b05147df9de3c8c179051b53
work_keys_str_mv	AT akbartakari moleculardynamicssimulationandthermomechanicalcharacterizationforoptimizationofthreephaseepoxytio2sio2nanocomposites AT ahmadrezaghasemi moleculardynamicssimulationandthermomechanicalcharacterizationforoptimizationofthreephaseepoxytio2sio2nanocomposites AT masoodhamadanian moleculardynamicssimulationandthermomechanicalcharacterizationforoptimizationofthreephaseepoxytio2sio2nanocomposites AT marziehsarafrazi moleculardynamicssimulationandthermomechanicalcharacterizationforoptimizationofthreephaseepoxytio2sio2nanocomposites AT ahmadnajafidoust moleculardynamicssimulationandthermomechanicalcharacterizationforoptimizationofthreephaseepoxytio2sio2nanocomposites
_version_	1718416060403679232

Molecular dynamics simulation and thermo-mechanical characterization for optimization of three-phase epoxy/TiO2/SiO2 nano-composites

Ejemplares similares