Dissipative particle dynamics simulations of end-cross-linked nanogels

Lenzi, Veniero; Ramos, Marta M. D.; Marques, L.

doi:10.1080/08927022.2020.1859111

Cited by 4 publications

(2 citation statements)

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“…It has been shown that within this simple scheme, the reaction parameters do not influence the final structure and properties [121]. The formation of end-crosslinked nanogels from isocyanate-functionalized prepolymers has been studied using DPD [122]. In this case, the linking reaction is not the urethane bond formation, but the cyclotrimerization itself, which is modeled as a two-step reaction, as it is shown in Figure 7A, with the formation of an intermediate active NCO dimer.…”

Section: Coarse-grained Modelsmentioning

confidence: 99%

Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates

et al. 2022

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Aliphatic isocyanates and polyisocyanates are central molecules in the fabrication of polyurethanes, coatings, and adhesives and, due to their excellent mechanical and stability properties, are continuously investigated in advanced applications; however, despite the growing interest in isocyanate-based systems, atomistic simulations on them have been limited by the lack of accurate parametrizations for these molecular species. In this review, we will first provide an overview of current research on isocyanate systems to highlight their most promising applications, especially in fields far from their typical usage, and to justify the need for further modeling works. Next, we will discuss the state of their modeling, from first-principle studies to atomistic molecular dynamics simulations and coarse-grained approaches, highlighting the recent advances in atomistic modeling. Finally, the most promising lines of research in the modeling of isocyanates are discussed in light of the possibilities opened by novel approaches, such as machine learning.

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Section: Coarse-grained Modelsmentioning

confidence: 99%

Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates

et al. 2022

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“…In addition to conventional experimental approaches used to study nanogels directly in a laboratory where they are synthesised, nowadays we can also rely on computer simulations to study the properties of nanogels 6,[64][65][66][67][68][69][70][71][72][73][74] . Most of these works take as a basis a bead-spring model 75 to model polymer chains.…”

Section: Introductionmentioning

confidence: 99%