CAREER: Nanoscale Thermal Transport in Hydrogen-Bonded Materials

职业：氢键材料中的纳米级热传输

• 批准号: 1946189
• 负责人: Ling Liu
• 金额: $ 50万
• 依托单位: Temple University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-07-01 至 2024-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1946189&HistoricalAwards=false
• 关键词: CAREER; Nanoscale; Thermal; Transport; Hydrogen

The hydrogen bond (H-bond) is an essential element of many materials including DNA, proteins, hydrogels and molecular self-assemblies. Despite existing knowledge of energy transport in some large protein systems, a systematic understanding of nanoscale thermal transport across H-bonded materials and, in particular, the role of H-bonds is lacking. The knowledge gap has hindered the understanding of heat transfer in living systems and development of novel biomaterials, e.g. synthetic spider silk, with extraordinary thermal properties. To address these critical challenges, this project investigates a suite of H-bonded materials including protein secondary structures and organic-inorganic interfaces, using state-of-the-art computational approaches combined with experimental validations. The research outcomes will accelerate design, development and deployment of novel H-bonded materials with tunable thermal properties, to meet the increasing needs for biocompatible, multifunctional materials in a wide range of areas including bio-implantation, tissue regeneration, cancer treatment, and energy storage. This project also seeks to achieve three societally relevant outcomes including (1) broadening participation of Female Native American students in engineering through two mentoring programs; (2) fostering skills of materials modeling among undergraduate students using a 3D Printing Challenge and a Fellowship program; and (3) conveying essential concepts of biomaterials and thermal management to high school students and the general public through outreach activities.Building upon recent progress in advanced phonon transport theory and vibrational mode analysis, this project systematically reveals the role of H-bonds in thermal transport across several representative building blocks of H-bonded materials including nanocrystals (e.g. protein beta-sheets), nanowires (e.g. protein alpha-helices and 3-10 helices) and interfaces. By using molecular dynamics simulations and functional theory calculations, the investigations quantifies anisotropy of thermal conduction in the H-bonded building blocks in association with several structural and environmental factors including the H-bond connectivity (e.g. alpha helices vs. 3-10 helices), the side chain chemistry and size, and the solvation. Particular emphasis is given to understanding how different amino acid sequences can affect thermal conductivities and transport characteristics including phonon density of states, group velocities, and lifetimes. New physical insights are generated regarding: (1) how H-bond networks of different forms contribute to nanoscale thermal transport; and (2) how thermal transport in H-bonded materials differs from that in other 1D (e.g. nanotubes), 2D (e.g. graphene) and 3D materials that have no H-bonds. The achieved knowledge base enables development of new synthetic silk with highly conductive building blocks as well as novel H-bonded interfaces that are made, characterized and compared with existing materials for validation of the theory.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

氢键（H键）是许多材料的重要元素，包括DNA，蛋白质，水凝胶和分子自组装。尽管在某些大型蛋白质系统中了解了能源传输的现有知识，但对纳米级热传输的系统性了解跨H键材料，尤其是H键的作用。知识差距阻碍了对生活系统中传热和新生物材料的发展的理解，例如合成蜘蛛丝，具有非凡的热性能。为了应对这些关键挑战，该项目使用最先进的计算方法与实验验证相结合，研究了一套H键材料，包括蛋白质二级结构和有机无机界面。研究结果将加速具有可调式热特性的新型H键入材料的设计，开发和部署，以满足在广泛领域的生物相容性，多功能材料的不断增长的需求，包括生物植入，组织再生，癌症治疗和能源储存。该项目还旨在实现三个与社会相关的成果，包括（1）通过两个指导计划扩大美国原住民学生在工程学方面的参与； （2）使用3D打印挑战和奖学金计划在本科生中培养材料建模技能； （3）通过宣传活动将生物材料和热管理的基本概念传达给高中生和公众。建造高级声子传输理论和振动模式分析的最新进展，该项目系统地揭示了H键在包括Nanocrystals（例如nanocrysete beta proteine of Hoste officeine）（例如Nanocrystals）的几个代表性材料的热量运输中的作用α-螺旋和3-10个螺旋）和接口。通过使用分子动力学模拟和功能理论计算，研究量化了H键传导的各向异性，与H键的构建块中的热传导与几个结构和环境因素相关，包括H键连接性（例如Alpha Helices vs. 3-10螺旋），侧链化学和尺寸以及溶解。特别强调不同的氨基酸序列如何影响热导率和传输特性，包括状态的声子密度，组速度和寿命。关于以下方式产生了新的物理见解：（1）不同形式的H键网络如何促进纳米级热传输； （2）H键材料中的热传输与其他1D（例如纳米管），2D（例如石墨烯）和没有H键的3D材料的热传输与其他1D（例如纳米管）和3D材料的不同。实现的知识基础使新的合成丝绸具有高度导电的构建块的开发，以及新型的H键界面，并与现有材料进行了特征并与现有材料进行了验证。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的智力和更广泛影响的评估来通过评估来获得支持的，并被认为是值得的。

项目成果

Improving thermal conduction across cathode/electrolyte interfaces in solid-state lithium-ion batteries by hierarchical hydrogen-bond network

• DOI: 10.1016/j.matdes.2020.108927
• 发表时间: 2020-09-01
• 期刊: MATERIALS & DESIGN
• 影响因子: 8.4
• 作者: He, Jinlong;Zhang, Lin;Liu, Ling
• 通讯作者: Liu, Ling