Molecular dynamics simulation of crosslinking process and mechanical properties of epoxy under the accelerator

Chen, Fengjun; Liu, Fan; Du, Xiaogang

doi:10.1002/app.53302

Cited by 6 publications

(2 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The [4 + 4] ring formation, polymerization of the oquinodimethane intermediate, and other reactions were ignored because their proportion was quite low in the case of equimolar ratios of BCB and double bonds. 35 According to these assumptions, the following cross-linking processes were realized by the Perl script 36 as shown in Figure S2:…”

Section: ■ Simulation Methodsmentioning

confidence: 99%

Cross-Linking Behavior and Effect on Dielectric Characteristics of Benzocyclobutene-Based Polycarbosiloxanes

Fan,

Du,

Yuan

et al. 2023

Macromolecules

View full text Add to dashboard Cite

The cross-linked low-dielectric-constant material has garnered much attention in the rapid development of advanced electronics packaging. However, few studies have systematically explored the effects of cross-linking density and cross-linking degree on dielectric properties of benzocyclobutene (BCB)-based polymeric materials. Herein, a series of BCB-based polycarbosiloxanes with varying cross-linking densities were synthesized through Piers–Rubinsztajn polycondensation and post-Heck modification. The relationship between cross-linking behavior and the dielectric characteristics of cured materials was systematically explored using both molecular dynamics (MD) simulation and experimental verification. The results revealed that higher cross-linking density and cross-linking degree resulted in more microbranched structures, which effectively reduced the dielectric constant and dielectric loss of the materials. Moreover, high cross-linking density enhanced the thermal and dimensional stability and enabled a facile tuning of the mechanical property of the materials. Overall, our work offered a facile route to realize cross-linking process of BCB-based polymeric materials by MD simulation and to investigate the relationship between cross-linking and comprehensive performances, providing a valuable theoretical and experimental basis for the study of cross-linked low-dielectric-constant material.

show abstract

Section: ■ Simulation Methodsmentioning

confidence: 99%

Cross-Linking Behavior and Effect on Dielectric Characteristics of Benzocyclobutene-Based Polycarbosiloxanes

Fan,

Du,

Yuan

et al. 2023

Macromolecules

View full text Add to dashboard Cite

show abstract

“…As a usual polymer monomer, glycidyl ether of bisphenol A (DGEBA) has different solution uniformity with various curing agents, and other components [2] . With the rapid development of computer technology, it is easy to simulate the microscopic evolution process [3] using molecular dynamics (MD) [4,5] . The internal mechanism [6] of the blending phenomenon is displayed intuitively, which promotes the development in a more economical and predictable direction.…”

Section: Introductionmentioning

confidence: 99%

Blending Compatibility Simulation of UV-thermal Curing Solution with Epoxy Resin

Chen,

Liu,

2023

J. Phys.: Conf. Ser.

View full text Add to dashboard Cite

To make a UV-thermal curing solution based on bisphenol A, epoxy acrylate (EA) and epoxy resin of diglycidyl ether of bisphenol A (DGEBA) were uniformly mixed. The Blends module in the Materials Studio software was used to carry out molecular dynamics simulation of blending compatibility and evaluate the rationality to achieve UV-thermal curing through interaction parameters, binding energy, and phase diagram. The binding energy distribution of DGEBA and EA is not consistent at 298 K, and the interaction parameter is 6.4335. When the temperature rises to 365 K, the interaction parameter diminishes to 3.5795. The compatibility of the UV thermal curing solution is improved by changing the molar ratio of DGEBA and EA to 0.45 and raising the temperature to 340 K. The results can be used to guide and predict the UV-thermal curing process and properties of epoxy resin.

show abstract

Molecular Dynamics Simulation in Compatibility and Mechanical Properties of Chloroprene Rubber/Polyurethane Blends

Chen

et al. 2023

Advcd Theory and Sims

View full text Add to dashboard Cite

Five simulation models of chloroprene rubber (CR)/polyurethane (PU) with different composition ratios (9/1, 8/2, 7/3, 6/4, 5/5) are constructed and simulated using molecular dynamics (MD) simulation. The effects of PU content on blend compatibility and mechanical properties are investigated using solubility parameters, the Flory–Huggins interaction parameter, binding energy, glass transition temperature, and the radial distribution function. The objectives of this study are to develop a computational model based on MD techniques to investigate the compatibility and mechanical properties of CR/PU blends. The results of the solubility parameter indicated that PU has good miscibility with CR. The analysis of interaction parameters, binding energy, glass transition temperature, and radial distribution function show that CR/PU blends with mass ratios of 9/1, 8/2, and 7/3 have good compatibility. Moreover, the analyses of binding energy, pair correlation function, and radial distribution function reveal the reasons for the variation in mechanical properties of the blend systems. Additionally, the correctness of the calculation model and the results are verified by experimental tests and analyses.

show abstract

Molecular dynamics simulation of crosslinking process and mechanical properties of epoxy under the accelerator

Cited by 6 publications

References 50 publications

Cross-Linking Behavior and Effect on Dielectric Characteristics of Benzocyclobutene-Based Polycarbosiloxanes

Cross-Linking Behavior and Effect on Dielectric Characteristics of Benzocyclobutene-Based Polycarbosiloxanes

Blending Compatibility Simulation of UV-thermal Curing Solution with Epoxy Resin

Molecular Dynamics Simulation in Compatibility and Mechanical Properties of Chloroprene Rubber/Polyurethane Blends

Contact Info

Product

Resources

About