Lenzi Veniero, Crema Anna, Pyrlin Sergey, Marques Luís
Physics Center of Minho and Porto Universities (CF-UM-UP), University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal.
Polymers (Basel). 2022 Apr 19;14(9):1642. doi: 10.3390/polym14091642.
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.
脂肪族异氰酸酯和多异氰酸酯是制造聚氨酯、涂料和粘合剂的核心分子，由于其优异的机械性能和稳定性，它们在先进应用中不断得到研究；然而，尽管对基于异氰酸酯的体系兴趣日益浓厚，但对它们的原子模拟却因缺乏针对这些分子物种的精确参数化而受到限制。在本综述中，我们首先将概述异氰酸酯体系的当前研究，以突出其最有前景的应用，特别是在远离其典型用途的领域，并说明进一步开展建模工作的必要性。接下来，我们将讨论其建模状态，从第一性原理研究到原子分子动力学模拟以及粗粒度方法，突出原子建模的最新进展。最后，根据机器学习等新方法带来的可能性，讨论异氰酸酯建模中最有前景的研究方向。
