Atomistic and Multi-scale Modelling of Functionalized Graphene and Hydrogen Diffusion in Advanced Materials

先进材料中功能化石墨烯和氢扩散的原子和多尺度建模

• 批准号: RGPIN-2018-05808
• 负责人: Rajapakse, Nimalsiri
• 金额: $ 3.35万
• 依托单位: Simon Fraser University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=689220
• 关键词: Atomistic; Multi; scale; Modelling; Functionalized

In 2016, the Meta Council of Emerging Technologies of World Economic Forum identified two-dimensional (2D) materials as one of the top ten emerging technologies of the world. 2D materials such as graphene consist of single-layer atom sheets that can be used to build new materials and devices. They are proposed for a wide range of applications, such as sensor technology, composite materials, energy storage, environmental filters, drug delivery systems, and optoelectronics. Graphene is an important 2D material and its significance was recognized by the 2010 Nobel Prize in Physics. Application of graphene requires homogeneous dispersion in host materials and creation of strong bonds with other materials. Chemical functionalization is used to improve dispersion of graphene and form strong interfaces. Graphene-oxide (GO) is used for cost-effective mass production of functionalized graphene. GO can be produced from bulk graphite. It is dispersive and has hydroxyl and other functional bonds that can facilitate better interaction with materials. Currently, very limited research exists on the mechanical and interfacial properties of functionalized graphene and GO. The first part of the proposed research program examines the mechanics and mechanical properties of functionalized graphene and GO and their interfaces to support novel material and device design. A computer-based atomistic and multi-scale modeling approach will be used and comparisons with experiments will be made in selected cases. Two PhD students, two MSc students and three undergraduates will be trained on this research. ******The second part of the proposed research program aims to obtain a fundamental understanding of diffusion of hydrogen in Zirconium and Lead Zirconate Titanate (PZT). Zirconium pressure tubes are key elements of nuclear power plants, and PZT actuators are used in modern fuel injectors. Experimental studies confirm hydride formation in pressure tubes, and the resulting hydride-driven cracking as a major safety concern. Experiments also confirm the loss of polarization of PZT due to hydrogen, which is a barrier for the use of PZT-based injectors in hydrogen technology applications. The exact mechanism of hydride-driven cracking is not fully understood, and little is known about the interaction of PZT with hydrogen. The proposed program involves comprehensive computer-based atomistic modeling of hydrogen interaction and diffusion in zirconium and PZT lattices and a multi-scale model for diffusion. The findings will support safe design of pressure tubes and development of injectors for hydrogen technology. Two PhD students and two undergraduates will be trained on this research. The trainees will disseminate the research findings through peer-reviewed publications, conferences, and interaction with industry. High-performance computing facilities of WestGrid/Compute Canada will be used in this project.

2016年，世界经济论坛新兴技术Meta理事会将二维（2D）材料确定为世界十大新兴技术之一。石墨烯等2D材料由单层原子片组成，可用于构建新材料和设备。它们被提出用于广泛的应用，例如传感器技术、复合材料、能量存储、环境过滤器、药物输送系统和光电子学。石墨烯是一种重要的二维材料，其重要性得到了2010年诺贝尔物理学奖的认可。石墨烯的应用需要在主体材料中均匀分散并与其他材料形成强键。化学功能化用于改善石墨烯的分散性并形成强界面。氧化石墨烯（GO）用于具有成本效益的官能化石墨烯的大规模生产。GO可以由块状石墨生产。它是分散的，具有羟基和其他功能键，可以促进与材料更好的相互作用。目前，对功能化石墨烯和GO的机械和界面性质的研究非常有限。拟议研究计划的第一部分研究了功能化石墨烯和GO及其界面的力学和机械性能，以支持新型材料和器件设计。一个基于计算机的原子和多尺度建模方法将被使用，并与实验进行比较，将在选定的情况下。两名博士生，两名硕士生和三名本科生将接受这项研究的培训。 ****** 拟议研究计划的第二部分旨在对锆和锆钛酸铅（PZT）中氢的扩散有一个基本的了解。锆压力管是核电站的关键元件，PZT驱动器用于现代燃料喷射器。实验研究证实了压力管中氢化物的形成，以及由此产生的氢化物驱动的开裂是一个主要的安全问题。实验还证实了由于氢导致PZT的极化损失，这是在氢技术应用中使用基于PZT的喷射器的障碍。压电驱动裂纹的确切机制尚未完全了解，对PZT与氢的相互作用知之甚少。该计划涉及全面的基于计算机的原子模型的氢相互作用和扩散锆和PZT晶格和扩散的多尺度模型。研究结果将支持压力管的安全设计和氢技术喷射器的开发。两名博士生和两名本科生将接受这项研究的培训。学员将通过同行评审的出版物、会议和与业界的互动传播研究成果。该项目将使用WestGrid/Compute Canada的高性能计算设施。