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Theoretical Insights for Materials Properties of Cyclic Organic Nanorings
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-09-03 , DOI: 10.1002/adts.202000110 Ángel J. Pérez‐Jiménez 1 , Juan C. Sancho‐García 1
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-09-03 , DOI: 10.1002/adts.202000110 Ángel J. Pérez‐Jiménez 1 , Juan C. Sancho‐García 1
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The synthesis of new carbon nanoforms with remarkable and fine‐tuned bulk properties still represents a formidable challenge, with cyclic organic nanorings emerging in recent years for the template‐driven design of this kind of systems. The design and engineering of these materials can be first controlled at the molecular scale, to further induce their specific self‐assembly toward tailored properties at the nanoscale. Theoretical studies have lately contributed to the understanding of the underlying physical effects, the development of synthetic strategies, and the rationalization of novel materials properties, employing a variety of methods ranging from accurate calculations of isolated molecules to atomistic molecular dynamics simulations of a large sample of molecules in realistic conditions, which will be reviewed here with a focus on the transition from single‐molecule to supramolecular properties.
中文翻译：
环状有机纳米环材料性质的理论见解
具有显着和精细调整的整体性质的新碳纳米形式的合成仍然代表着巨大的挑战，近年来，环状有机纳米环正在用于此类系统的模板驱动设计。这些材料的设计和工程可以首先在分子尺度上进行控制，以进一步诱导其特定的自组装，从而在纳米尺度上实现量身定制的性能。最近的理论研究为理解潜在的物理效应，合成策略的发展以及新型材料特性的合理化做出了贡献，采用了各种方法，从精确地计算分离分子到对大分子样品的原子分子动力学模拟，不一而足。在现实条件下的分子
更新日期：2020-10-05
中文翻译：
环状有机纳米环材料性质的理论见解
具有显着和精细调整的整体性质的新碳纳米形式的合成仍然代表着巨大的挑战，近年来，环状有机纳米环正在用于此类系统的模板驱动设计。这些材料的设计和工程可以首先在分子尺度上进行控制，以进一步诱导其特定的自组装，从而在纳米尺度上实现量身定制的性能。最近的理论研究为理解潜在的物理效应，合成策略的发展以及新型材料特性的合理化做出了贡献，采用了各种方法，从精确地计算分离分子到对大分子样品的原子分子动力学模拟，不一而足。在现实条件下的分子
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