Molecular dynamics study on the tensile deformation of cross-linking epoxy resin

2015 ◽  
Vol 21 (1) ◽  
Author(s):  
Dong R. Xin ◽  
Qiang Han
Keyword(s):  
Molecular Dynamics ◽  
Epoxy Resin ◽  
Tensile Deformation ◽  
Cross Linking

scholarly journals Interface Characterization of Epoxy Resin Nanocomposites: A Molecular Dynamics Approach

Fibers ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 54 ◽  
Author(s):  
Carlos Sáenz Ezquerro ◽  
Manuel Laspalas ◽  
Agustín Chiminelli ◽  
Francisco Serrano ◽  
Clara Valero
Keyword(s):  
Molecular Dynamics ◽  
Epoxy Resin ◽  
Polymer Nanocomposites ◽  
Materials Science ◽  
General Rule ◽  
Diglycidyl Ether ◽  
Interface Region ◽  
Cross Linking ◽  
Interface Thickness ◽  
Epoxy Resin Nanocomposites

In polymer nanocomposites, the interface region between the matrix and the fillers has been identified as a key interaction region that strongly determines the properties of the final material. Determining its structure is crucial from several points of view, from modeling (i.e., properties prediction) to materials science (i.e., understanding properties/structure relationships). In the presented paper, a method for characterizing the interface region of polymer nanocomposites is described using molecular dynamics (MD) simulations. In particular, the structure of the polymer within the interface region together with its dimension in terms of thickness were analyzed through density profiles. Epoxy resin nanocomposites based on diglycidyl ether of bisphenol A (DGEBA) were studied using this approach, and the interface region with triple walled carbon nanotubes (TWCNT) and carbon fibers (CF) was characterized. The effect of carbon nanotube diameter, type of hardener, and effect of epoxy resin cross-linking degree on interface thickness were analyzed using MD models. From this analysis no general rule on the effect of these parameters on the interface thickness could be established, since in some cases overlapping effects between the analyzed parameters were observed, and each specific case needs to be analyzed independently in detail. Results show that the diameter has an impact on interface thickness, but this effect is affected by the cross-linking degree of the epoxy resin. The type of hardener also has a certain influence on the interface thickness.

Molecular Dynamics Study on Interfacial Fracture of Aluminum Alloy and Epoxy Resin Adhesive Subjected to Cyclic Loading

2020 ◽  
Author(s):  
Kohei Kanamori ◽  
Yoshikatsu Kimoto ◽  
Akio Yonezu
Keyword(s):  
Molecular Dynamics ◽  
Aluminum Alloy ◽  
Cyclic Loading ◽  
Strain Rate ◽  
Epoxy Resin ◽  
Adhesion Strength ◽  
Tensile Deformation ◽  
Critical Role ◽  
Interfacial Fracture ◽  
Curing Temperature

Abstract Direct bonding of metal-resin plays a critical role in jointing of dissimilar materials and the adhesion strength is known to be dependent on strain rate (loading rate) due to the strain rate sensitivity of polymeric resin. This study evaluated adhesion strength and adhesion durability against repetitive loading for the interface between aluminum alloy and epoxy resin. For experiment, a pulsed YAG laser was used to generate strong elastic waves, resulting in interfacial fracture. This method is called Laser Shock Adhesion Test (LaSAT), which enables us to evaluate impact strength of interfacial fracture. This study prepared two types of specimens with different curing temperature (20°C and 100°C). It is found that the specimen with higher temperature curing shows larger adhesion strength. Subsequently, repetitive LaSAT experiments (cyclic loading tests) were conducted to evaluate adhesion durability. This reveals that adhesion strength showed cyclic fatigue characteristics and higher curing temperature improves fatigue strength. To elucidate this mechanism at molecular level, molecular dynamics (MD) simulation was conducted for the interfacial material with epoxy resin. This study created all-atomistic model of Al2O3/epoxy resin interface, and repetitive tensile deformation was applied until delamination. It is found that the number of loading cycles to delamination was increased when the applied tensile stress was lower. It is also found that the 400K curing model showed larger adhesion strength than that of the 300K curing model. This trend is very similar with the results of LaSAT experiments. Our comprehensive study with LaSAT experiments and MD simulations evaluates adhesion strength of Al/epoxy interface and reveals its fracture mechanism.

Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics

2021 ◽  
pp. 113240
Author(s):  
Guo Li ◽  
Peng Hu ◽  
Wen Luo ◽  
Jianzhu Zhang ◽  
Huahua Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Epoxy Resin

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

Study on the effect of temperature and strain rate on Ni2FeCrCuAl high entropy alloy: a molecular dynamics study

2021 ◽  
Vol 3 (4) ◽  
pp. 045042
Author(s):  
S Gowthaman ◽  
T Jagadeesha
Keyword(s):  
Molecular Dynamics ◽  
Strain Rate ◽  
Point Defects ◽  
Tensile Deformation ◽  
Variable Temperature ◽  
Effect Of Temperature ◽  
High Entropy Alloy ◽  
High Entropy ◽  
Beneficial Impact ◽  
The Impact

Abstract High entropy alloy has offered significant attention in various material science applications, due to its excellent material features. In this investigation, the mechanical characteristics of Ni2FeCrCuAl High Entropy Alloy (HEA) have been examined under variable temperature and strain rates to analyze its influence over the material features of high entropy alloy through Molecular Dynamics (MD) simulation and it is stated that the formation of various point defects and dislocations are the major cause for the augmentation of tensile deformation which impacts the tensile behavior of high entropy alloy. Moreover, the Radial Distribution Function (RDF) has been examined throughout tensile deformation, to investigate the impact of applied stress over the de-bonding of various atoms and it is found that the strain rate has a greater beneficial impact over the material feature trailed by the temperature outcome, owed to its superior impact on the formation of point defects and shear strain during tensile characterization.

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