Department of Biomedical Engineering, Tufts University, Medford, MA, 02155, USA.
Laboratory for Atomistic and Molecular Mechanics, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA.
Adv Mater. 2019 Oct;31(42):e1805665. doi: 10.1002/adma.201805665. Epub 2019 Jan 15.
By varying the number of acetylenic linkages connecting aromatic rings, a new family of atomically thin graph-n-yne materials can be designed and synthesized. Generating immense scientific interest due to its structural diversity and excellent physical properties, graph-n-yne has opened new avenues toward numerous promising engineering applications, especially for separation membranes with precise pore sizes. Having these tunable pore sizes in combination with their excellent mechanical strength to withstand high pressures, free-standing graph-n-yne is theoretically posited to be an outstanding membrane material for separating or purifying mixtures of either gases or liquids, rivaling or even dramatically exceeding the capabilities of current, state-of-art separation membranes. Computational modeling and simulations play an integral role in the bottom-up design and characterization of these graph-n-yne materials. Thus, here, the state of the art in modeling α-, β-, γ-, δ-, and 6,6,12-graphyne nanosheets for synthesizing graph-2-yne materials and 3D architectures thereof is discussed. Different synthesis methods are described and a broad overview of computational characterizations of graph-n-yne's electrical, chemical, and thermal properties is provided. Furthermore, a series of in-depth computational studies that delve into the specifics of graph-n-yne's mechanical strength and porosity, which confer superior performance for separation and desalination membranes, are reviewed.
通过改变连接芳环的叁键数量，可以设计和合成新的原子薄的图形-炔烃材料家族。由于其结构多样性和优异的物理性能，图形-炔烃引起了极大的科学兴趣，为许多有前途的工程应用开辟了新途径，特别是对于具有精确孔径的分离膜。这些可调孔径与承受高压的优异机械强度相结合，理论上假设独立的图形-炔烃是一种出色的膜材料，可用于分离或纯化气体或液体混合物，其性能可与当前最先进的分离膜相媲美，甚至大大超过。计算建模和模拟在这些图形-炔烃材料的自下而上设计和特性化中起着不可或缺的作用。因此，在这里讨论了用于合成图形-2-炔烃材料及其 3D 结构的α-、β-、γ-、δ-和 6,6,12-图形炔纳米片的建模最新进展。描述了不同的合成方法，并提供了图形-炔烃的电学、化学和热性能的计算特性的广泛概述。此外，还回顾了一系列深入的计算研究，深入研究了图形-炔烃的机械强度和孔隙率的细节，这些细节为分离和脱盐膜提供了卓越的性能。
