2022
DOI: 10.3390/polym14091642
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Current State and Perspectives of Simulation and Modeling of Aliphatic Isocyanates and Polyisocyanates

Abstract: 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 … Show more

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Cited by 12 publications
(16 citation statements)
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“…In addition to proposing a catalytic mechanism based on experimental observations, advanced computational studies have recently been used to clarify catalytic pathways by simulations and calculations. [43,67,69,85,105,129] Using this powerful tool, mechanistic investigations can be performed faster and intermediates that are not easily identified experimentally can be identified. We also foresee that the use of computational studies will become an important trend in the discovery of new catalysts for isocyanate cyclotrimerization.…”
Section: Discussionmentioning
confidence: 99%
See 1 more Smart Citation
“…In addition to proposing a catalytic mechanism based on experimental observations, advanced computational studies have recently been used to clarify catalytic pathways by simulations and calculations. [43,67,69,85,105,129] Using this powerful tool, mechanistic investigations can be performed faster and intermediates that are not easily identified experimentally can be identified. We also foresee that the use of computational studies will become an important trend in the discovery of new catalysts for isocyanate cyclotrimerization.…”
Section: Discussionmentioning
confidence: 99%
“…The catalytic activity and selectivity of the catalysts can be improved by changing their chemical structures such as the counterions of the Lewis basic salts, the coordinated ligands on the metal, the basicity of the catalysts, etc. In addition to proposing a catalytic mechanism based on experimental observations, advanced computational studies have recently been used to clarify catalytic pathways by simulations and calculations [43,67,69,85,105,129] . Using this powerful tool, mechanistic investigations can be performed faster and intermediates that are not easily identified experimentally can be identified.…”
Section: Discussionmentioning
confidence: 99%
“…Currently, the differential scanning calorimetry (DSC) curves were used to determine the melting points and characterize the thermal properties of the specimens. [22][23][24] Kim used DSC analysis conrmed bonds had formed between the HDI and the other polymers and that the chemical bonding had inuenced the thermal behavior. 25 Lenzi discussed the state of their modeling, from rst-principle studies to atomistic molecular dynamics, simulations, and coarse-grained approaches, highlighting the recent advances in atomistic modeling about NCO.…”
Section: Introductionmentioning
confidence: 99%
“…Polyurethane (PU) production is increasing rapidly due to its versatile applications in construction blocks, insulating foams, flame retardants in the construction industry, and coatings in the automotive and space industries, and certain compositions are suitable for the use as biomaterials [ 1 , 2 ]. The global PU market was estimated to be 54 billion USD in 2021 and it is forecasted to reach 75.3 billion USD in 2026 [ 3 ].…”
Section: Introductionmentioning
confidence: 99%