title: Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation.
abstract: Molecular dynamics (MD) simulations were carried out to predict the thermal and mechanical properties of the cross-linked epoxy system composed of DGEBA resin and the curing agent TETA. To investigate the effects of curing agents, a comprehensive and comparative study was also performed on the thermal and mechanical properties of DGEBA/TETA and DGEBA/DETDA epoxy systems such as density, glass transition temperature (Tg), coefficient of thermal expansion (CTE) and elastic properties of different cross-linking densities and different temperatures. The results indicated that the glass transition temperature of DGEBA/TETA system calculated through density-temperature data, ∼ 385-395 °K, for the epoxy system with the cross-linking density of 62.5% has a better agreement with the experimental value (Tg, ∼ 400 °K) in comparison to the value calculated through the variation of cell volume in terms of temperature, 430-440 °K. They also indicated that CTE related parameters and elastic properties including Young, Bulk, and shear's moduli, and Poisson's ratio have a relative agreement with the experimental results. Comparison between the thermal and mechanical properties of epoxy systems of DGEBA/TETA and DGEBA/DETDA showed that the DGEBA/DETDA has a higher Tg in all cross linking densities than that of DGEBA/TETA, while higher mechanical properties was observed in the case of DGEBA/TETA in almost all cross linking densities.
authors.affiliation: Engineering Department, Shahid Beheshti University, G.C., P.O. Box 1983969411, Tehran, Iran.
authors.forename: F
authors.initials: F
authors.lastname: Jeyranpour
authors.affiliation: Engineering Department, Shahid Beheshti University, G.C., P.O. Box 1983969411, Tehran, Iran. Electronic address: g_alahyarizadeh@yahoo.com.
authors.forename: Gh
authors.initials: G
authors.lastname: Alahyarizadeh
authors.affiliation: Department of Mechanical Engineering, Faculty of Engineering, North Tehran Branch, Islamic Azad University, Tehran, Iran.
authors.forename: B
authors.initials: B
authors.lastname: Arab
mesh_terms: D001559:Benzhydryl Compounds / Q000737:chemistry*; D002614:Chelating Agents / Q000737:chemistry; D004852:Epoxy Compounds / Q000737:chemistry*; D004853:Epoxy Resins / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D010655:Phenylenediamines / Q000737:chemistry*; D033081:Shear Strength; D044366:Transition Temperature; D014266:Trientine / Q000737:chemistry*; D000098826:Bisphenol A Compounds
chemical_list: D001559:Benzhydryl Compounds; D002614:Chelating Agents; D004852:Epoxy Compounds; D004853:Epoxy Resins; D010655:Phenylenediamines; D014266:Trientine; C000611381:2,6-diamino-3,5-diethyltoluene; C019273:bisphenol A diglycidyl ether; D000098826:Bisphenol A Compounds
keywords: DGEBA/TETA (DETDA); Epoxy resins; Glass transition temperature; Mechanical properties; Molecular dynamics simulation