Simulation of mechanical properties of epoxy-based chemically amplified resist by coarse-grained molecular dynamics

Yagyu, Hiromasa; Hirai, Yoshikazu; Uesugi, Akio; Makino, Yoshihide; Sugano, Koji; Tsuchiya, Toshiyuki; Tabata, Osamu

doi:10.1016/j.polymer.2012.08.050

Cited by 19 publications

(21 citation statements)

References 33 publications

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“…20 In this study, a general strategy in line with Marrink et al 50 was adopted to reconstruct low energy atomistic structures. The reverse-mapping algorithm was executed via scripting implemented in the Materials Studio software 7.0 40 .…”

Section: Reverse-mapping Methodologymentioning

confidence: 99%

“…A three-step crosslinking procedure including preequilibration, creation of covalent bonds and post-equilibration was completed. These two different crosslinking paths were 20 followed also in the presence of CNT to form CNT reinforced epoxy networks. Close contacts (within 4.5 Å of each other) were identified between the reactive atoms and new bonds were created with probability p if the distance between these two atoms is equal or less than reaction distance, where p is the reactivity ratio.…”

Section: Crosslinking Algorithmmentioning

confidence: 99%

“…To study the local structural evolution of uncrosslinked and crosslinked polymers and investigate the effect of crosslinking 20 and reinforcement on the structure and properties of epoxies, radial distribution functions (RDFs) of different pairs of atoms for equilibrated structures were calculated. All-atom pair correlation functions of epoxy with 0%, 43% and 67% crosslinking Figure 2.…”

Section: Local Structure Evolution Of Neat Crosslinked Networkmentioning

confidence: 99%

“…In addition, these peaks are enhanced in intensity and slightly shifted to larger distances with increasing crosslinking density; the effect is particularly enhanced for the peaks at 2.3 and 4.4 Å, zoomed in as insets * and **, respectively. The first of these corresponds to direct bond formation, and the area under the curves 20 which increases by a factor of ~1.7 reflect the increase from 43 to 67 % crosslinking (a ~1.6-fold increase). That the curves shift to the right as more bonds are formed attests to the fact that bonds between farther atom pairs are tolerated.…”

Section: Local Structure Evolution Of Neat Crosslinked Networkmentioning

confidence: 99%

“…Due to their excellent mechanical and thermal stability neat thermoset epoxy resins have been investigated thoroughly in the literature, and as a matrix, they have been simulated extensively by molecular dynamics (MD) [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] . For a proper understanding of their equilibrated structures, there are several attempts which perform coarse-graining to simulate these crosslinked networks on 35 larger time and length scales 2,19,20 . Researchers have also been interested in epoxy based nanocomposites and investigated the effect of nanofillers on crosslinked networks 7,[21][22][23][24][25][26][27][28][29][30][31] .…”

Section: Introductionmentioning

confidence: 99%

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Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Özden-Yenigün

Atılgan

Elliott

2017

Computational Materials Science

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In this paper, we study the crosslinking route and interface interactions for achieving superior properties in carbon nanotube (CNT)-reinforced epoxy based nanocomposites by using multiscale modelling. For that purpose, polymeric epoxy matrices consisting of EPON 862 epoxy and 15 TETA hardener molecules were coarse-grained and simulated using the dissipative particle dynamics (DPD) method. Furthermore, CNTs were coarse-grained as rigid rods and embedded into the uncrosslinked mesoscopic polymer system. Reverse-mapping of the atomistic details onto coarse-grained models was carried out to allow further simulations at the atomistic scale using molecular dynamics (MD) by keeping the periodicity of the CNTs structure. The 20 mechanism of crosslinking is simulated, and both neat and CNTs-reinforced thermoset nanocomposites with different degrees of crosslinking were reconstructed. Normal stresses in tensile and compressive loading direction up to 0.2% strain were calculated and yield strength (0.2% offset) and compressive/elastic modulus in both normal directions were reported, which match the experimental values as well. Overall, this paper explores a fast and straightforward 25 procedure to bridge periodic mesoscopic structures such as CNTs and their nanocomposites to experimentally tested material properties.

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Section: Reverse-mapping Methodologymentioning

confidence: 99%

Section: Crosslinking Algorithmmentioning

confidence: 99%

Section: Local Structure Evolution Of Neat Crosslinked Networkmentioning

confidence: 99%

Section: Local Structure Evolution Of Neat Crosslinked Networkmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Özden-Yenigün

Atılgan

Elliott

2017

Computational Materials Science

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Covalent Adaptable Microstructures via Combining Two‐Photon Laser Printing and Alkoxyamine Chemistry: Toward Living 3D Microstructures

Jia

Spiegel

Welle

et al. 2022

Adv Funct Materials

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Manufacturing programmable materials, whose mechanical properties can be adapted on demand, is highly desired for their application in areas ranging from robotics, to biomedicine, or microfluidics. Herein, the inclusion of dynamic and living bonds, such as alkoxyamines, in a printable formulation suitable for two‐photon 3D laser printing is exploited. On one hand, taking advantage of the dynamic covalent character of alkoxyamines, the nitroxide exchange reaction is investigated. As a consequence, a reduction of the Young´s Modulus by 50%, is measured by nanoindentation. On the other hand, due to its “living” characteristic, the chain extension becomes possible via nitroxide mediated polymerization. In particular, living nitroxide mediated polymerization of styrene results not only in a dramatic increase of the volume (≈8 times) of the 3D printed microstructure but also an increase of the Young's Modulus by two orders of magnitude (from 14 MPa to 2.7 GPa), while maintaining the shape including fine structural details. Thus, the approach introduces a new dimension by enabling to create microstructures with dynamically tunable size and mechanical properties.

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Networked Nanogels from Self‐Assembly of End‐Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations

Xiang

Zhu

Zhou

et al. 2018

Macro Theory & Simulations

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Polymers confined at a vapor/liquid interface are particularly interesting and important as the immiscibility degree of polymers in the vapor phase is typically much less than in the liquid phase. With the help of molecular dynamics simulations, the self‐assembled monolayers of end‐functionalized polymers at the vapor/liquid interface are analyzed as a function of surface coverage, end‐attraction strength, and simulation temperature. Typical self‐assembled structures of end‐functionalized polymers such as rod‐like, branch‐like aggregates and scaffold‐like network gels have been successfully observed. Moreover, large end‐attraction interactions result into more ordered and stable networked gel configuration by providing enough scaffold crossing points in the networked framework. However, high temperature increases the diffusion coefficient of the polymers, meanwhile destroys networked structure. The potential of mean force demonstrates that the van der Waals interactions between polymer chains generate the aggregation of polymer backbones with side‐to‐side pattern, while the end‐group interactions lead to the aggregation of end‐groups of the polymers with end‐to‐end pattern. However, the end‐group interactions majorly mediate the formation of networked gels at the vapor/liquid interface. Our studies provide a deeper understanding of the formation of networked gels at vapor/liquid interface, and they can also guide the robust target‐specified design of nanostructured network materials.

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Simulation of mechanical properties of epoxy-based chemically amplified resist by coarse-grained molecular dynamics

Cited by 19 publications

References 33 publications

Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Covalent Adaptable Microstructures via Combining Two‐Photon Laser Printing and Alkoxyamine Chemistry: Toward Living 3D Microstructures

Networked Nanogels from Self‐Assembly of End‐Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations

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