Curing reaction of epoxy resin composed of mixed base resin and curing agent: Experiments and molecular simulation

A quantitative approach to dynamic and isothermal curing of an epoxy resin modified with oligomeric siloxanes

“…One of the most commonly used group of curing agents for liquid epoxy resins are aliphatic [9][10][11][12][13][14], or aromatic [15][16][17][18] amines or imidazole derivatives [19,20]. Recently, among frequently studied modifiers of epoxy polymers are silicone containing compounds, including various siloxanes or silsesquioxanes [21][22][23][24][25][26][27][28][29][30].…”

Coarse-grained molecular dynamics simulations of epoxy resin during the curing process

“…from the uncured to the cured state, is vital. A first-principles-based computational approach, as a powerful supplement to experimental and analytical approaches, has been utilized to characterize the curing process especially at the atomistic length scale [2][3][4][5][6][7][8][9]. Xu et al conducted full atomistic molecular dynamics (MD) simulations of the curing process of the epoxy resin based on diglycidyl ether bisphenol-A (DGEBA) and isophorone diamine (IPD); this study employed the COMPASS force field -and achieved a cross-linking ratio up to 93.7% [3].…”

Clustering Approach for Multidisciplinary Optimum Design of Cross‐Linked Polymer

“…However, thermosetting resins form cross‐linked networks, where the networks are spontaneously structured by curing reaction between base resins and curing agents, and it is necessary to reproduce the reaction and resultant structure before performing mechanical tests . We developed a new full‐atomic MD method for comprehensively predicting chemical and mechanical properties that addresses activation energy and heat of formation in chemical reaction, where these energies are evaluated by the molecular orbital (MO) method . As a result, curing characteristics and mechanical properties agree well with the experiment results .…”

“…We developed a new full‐atomic MD method for comprehensively predicting chemical and mechanical properties that addresses activation energy and heat of formation in chemical reaction, where these energies are evaluated by the molecular orbital (MO) method . As a result, curing characteristics and mechanical properties agree well with the experiment results . Therefore, even in a cross‐linked polymer system, the MD study may be an alternative to experimental trial and error for investigating multidisciplinary characteristics.…”

“…First, the cross‐linked structures of thermosetting resin are produced by chemical reaction between base resins and curing agents. For the curing reaction, we employed the Monte‐Carlo method, in which the criterion in reproducing the cross‐linked structure is a reaction probability ( P ) based on the Arrhenius equation where A is the acceleration factor (1 × 10 8 ), Δ G is the activation energy, k B is the Boltzmann constant, and T is the local temperature. The curing reactions generate the heat of formation.…”