On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study

Karnes, John J.; Weisgraber, Todd H.; Oakdale, James S.; Mettry, Magi; Shusteff, Maxim; Biener, Juergen

doi:10.1021/acs.jpcb.0c05319

Cited by 18 publications

(25 citation statements)

References 63 publications

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“…The degree of monomer conversion i.e., the fraction of bound functional groups as compared to the overall number of functional groups is an important parameter for polymerization reactions, especially in the DLW process. In polymer chemistry, it has been found that there is a saturation for monomer conversion as a function of the reaction time 41 . In the case of DLW, different authors reported different degrees of conversion for commercial and noncommercial photoresists 42 , 43 .…”

Section: Resultsmentioning

confidence: 99%

“…Wang et al 40 have used this approach in order to model continuous liquid interface production (CLIP) 3D printing technique aiming to investigate the effects of elastic, capillary, and friction forces on the quality of the shape of the 3D printed objects. Karnes et al 41 studied the cross-linking of acrylate polymer networks using a reactive MD simulation approach with an all-atom force field. Their study links the monomer conversion efficiency with macroscopic properties, e.g., gel point conversion, illustrating the ability of molecular mechanics as a useful tool in the rational design of photo-polymerized resins.…”

Section: Introductionmentioning

confidence: 99%

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Challenges and limits of mechanical stability in 3D direct laser writing

2022

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Direct laser writing is an effective technique for fabrication of complex 3D polymer networks using ultrashort laser pulses. Practically, it remains a challenge to design and fabricate high performance materials with different functions that possess a combination of high strength, substantial ductility, and tailored functionality, in particular for small feature sizes. To date, it is difficult to obtain a time-resolved microscopic picture of the printing process in operando. To close this gap, we herewith present a molecular dynamics simulation approach to model direct laser writing and investigate the effect of writing condition and aspect ratio on the mechanical properties of the printed polymer network. We show that writing conditions provide a possibility to tune the mechanical properties and an optimum writing condition can be applied to fabricate structures with improved mechanical properties. We reveal that beyond the writing parameters, aspect ratio plays an important role to tune the stiffness of the printed structures.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Challenges and limits of mechanical stability in 3D direct laser writing

2022

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“…As the monomer and polymer concentrations depend on the degree of double-bond conversion and the monomer consumption dominates the reaction at the beginning of the polymerization (due to the entropic control of the reaction), the decision is made to calculate [M] and [P] as a linear function in an approximation of the findings from Karnes et al [70] of the double-bond concentration [N V ], yielding:…”

Section: Discussionmentioning

confidence: 99%

In situ polymerization monitoring of a diacrylate in an electrically conducting mesoporous nanoparticle scaffold

2022

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The properties of nanoparticle–polymer composites strongly depend on the network structure of the polymer matrix. By introducing nanoparticles into a monomer (solution) and subsequently polymerizing it, the formation of the polymer phase influences the mechanical and physicochemical properties of the composite. In this study, semi-conducting indium tin oxide (ITO) nanoparticles were prepared to form a rigid nanoparticle scaffold in which 1,6-hexanediol diacrylate (HDDA), together with an initiator for photo-polymerization, was infiltrated and subsequently polymerized by UV light. During this process, the polymerization reaction was characterized using rapid scan Kubelka–Munk FT-IR spectroscopy and compared to bulk HDDA. The conductivity change of the ITO nanoparticles was monitored and correlated with the polymerization process. It was revealed that the reaction rates of the radical initiation and chain propagation are reduced when cured inside the voids of the nanoparticle scaffold. The degree of conversion is lower for HDDA infiltrated into the mesoporous ITO nanoparticle scaffold compared to purely bulk-polymerized HDDA. Graphical abstract

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“…This will require tuning print parameters, such as light intensity and time of print, and incorporating computational simulations tools to study local material response. 71 Furthermore, incorporation of multiwavelength capabilities with VAM provides an exciting opportunity for complex multimaterial and high-resolution structure fabrication. 72,73 Multimaterial and multiwavelength VP…”

Section: Volumetric Additive Manufacturingmentioning

confidence: 99%

Additive manufacturing: Frameworks for chemical understanding and advancement in vat photopolymerization

Schwartz

2022

MRS Bulletin

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Three-dimensional printing, or additive manufacturing (AM), is a broad term for a wide range of fabrication methods utilizing materials such as small-molecule, polymer, and metal feedstocks. Each method requires different chemical, physical, and engineering needs to be successful. This article will discuss some of the considerations for polymer-based AM methods. Ultimately, we focus on the chemistries of vat photopolymerization, in which light is used to cure a resin from liquid to solid, to provide an example of how chemical advancements have led to increased speed, resolution, and multimaterial printing capabilities not previously possible. Graphical abstract

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On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study

Cited by 18 publications

References 63 publications

Challenges and limits of mechanical stability in 3D direct laser writing

Challenges and limits of mechanical stability in 3D direct laser writing

In situ polymerization monitoring of a diacrylate in an electrically conducting mesoporous nanoparticle scaffold

Additive manufacturing: Frameworks for chemical understanding and advancement in vat photopolymerization

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