Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations

Langeloth, Michael; Sugii, Taisuke; Böhm, Michael; Müller‐Plathe, Florian

doi:10.1080/1539445x.2014.963873

Cited by 19 publications

(27 citation statements)

References 26 publications

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“…Their study on the effect of nanotube size and functionalization on interfacial interactions, indicated that the interface stability decreased with the curvature of the carbon surface, while the chemical groups attached on the tube wall sterically hindered the forming of M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPT 4 the lamellar structures. Langeloth et al [9] used a coarse grained (CG) model of a mixture of bisphenol A diglycidyl ether (DGEBA) and diethylenetriamine (DETA) to perform a reactive MD simulation of the epoxy resin curing reaction in the presence of a generic surface. They observed a strong layering effect for DGEBA in the interphase while it was depleted for DETA.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

Nikkhah

Moghbeli

Hashemianzadeh

2015

Current Applied Physics

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Section: Introductionmentioning

confidence: 99%

Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

Nikkhah

Moghbeli

Hashemianzadeh

2015

Current Applied Physics

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“…Molecular dynamics (MD) can be used to analyze epoxies on the nanometer length‐scale to understand the influence of molecular structure on the thermo‐mechanical properties of the bulk material, as well as the interphase region arising from its usage as adhesives and composite matrices. Using MD the mechanical response of epoxies has been predicted with respect to system size, mass ratio of resin to hardener molecules, strain rate, moisture content, and temperature .…”

Section: Introductionmentioning

confidence: 99%

Comparing the mechanical response of di‐, tri‐, and tetra‐functional resin epoxies with reactive molecular dynamics

Radue

Jensen

Gowtham

et al. 2017

J Polym Sci B Polym Phys

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The influence of monomer functionality on the mechanical properties of epoxies is studied using molecular dynamics (MD) with the Reax Force Field (ReaxFF). From deformation simulations, the Young's modulus, yield point, and Poisson's ratio are calculated and analyzed. Comparison between the network structures of distinct epoxies is further advanced by the monomeric degree index (MDI). Experimental validation demonstrates the MD results correctly predict the relationship in Young's moduli. Therefore, ReaxFF is confirmed to be a useful tool for studying the mechanical behavior of epoxies. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018, 56, 255–264

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“…32 takes a similar stochastic reaction approach in DPD, but shows that the conversion profiles in simulations are orders of magnitude too fast with respect to experiments. Langeloth et al achieve nearly 80% cure with CG simulations accessing as much as 32 × 10 −9 s and 10 nm length-scales 33,34 . Free radical living polymerization reaction kinetic sensitivity to bonding rates are shown in systems of 24,000 DPD spheres 35 .…”

Section: Introductionmentioning

confidence: 99%

Routine million-particle simulations of epoxy curing with dissipative particle dynamics

Thomas

Alberts

Henry

et al. 2018

J. Theor. Comput. Chem.

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Mesoscale simulation techniques have helped to bridge the length scales and time scales needed to predict the microstructures of cured epoxies, but gaps in computational cost and experimental relevance have limited their impact. In this work, we develop an open-source plugin epoxpy for HOOMD-Blue that enables epoxy crosslinking simulations of millions of particles to be routinely performed on a single modern graphics card. We demonstrate the first implementation of custom temperature-time curing profiles with dissipative particle dynamics and show that reaction kinetics depend sensitively on the stochastic bonding rates. We provide guidelines for modeling first-order reaction dynamics in a classic epoxy/hardener/toughener system and show structural sensitivity to the temperature-time profile during cure. We conclude with a discussion of how these efficient large-scale simulations can be used to evaluate ensembles of epoxy processing protocols to quantify the sensitivity of microstructure on processing.

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Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations

Cited by 19 publications

References 26 publications

Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

Comparing the mechanical response of di‐, tri‐, and tetra‐functional resin epoxies with reactive molecular dynamics

Routine million-particle simulations of epoxy curing with dissipative particle dynamics

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