Collaborative Research: Concurrent Design of Quasi-Random Nanostructured Material Systems (NMS) and Nanofabrication Processes using Spectral Density Function

合作研究：使用谱密度函数并行设计准随机纳米结构材料系统（NMS）和纳米制造工艺

• 批准号: 1662435
• 负责人: Wei Chen
• 金额: $ 25万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-08-01 至 2022-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1662435&HistoricalAwards=false
• 关键词: Collaborative; Research; Concurrent; Design; Quasi

This award supports an interdisciplinary research to create a novel concurrent design framework that unifies the design of functional quasi-random nano/microstructures and the design of nanofabrication processes to accelerate the development of robust nanostructured material systems with superior performance. Quasi-random nanostructures are playing an increasingly important role in developing advanced material systems with various functionalities. These structures comprise no periodic repetition of identical unit-cells but a seemingly random material distribution with underlying spatial correlation. Compared to periodic designs that usually require expensive and time intensive fabrications, quasi-random nanostructures can be synthesized by low-cost and scalable manufacturing processes. However, due to the lack of appropriate computational design paradigms, there is often a mismatch between microstructure designs and feasible nanofabrication techniques. Although the testbed is focused on organic photovoltaic cells, this research will establish the applicability of the approach for a wide range of microstructural systems where the properties/performance of interest mainly depends on the spatial correlations instead of local geometries of microstructures. The broad range of potential industrial and military applications includes bio-medical devices, ultra-strong materials, consumer electronics, photonics, and telecommunications using nano-scale structures/devices. The research also offers unique collaborative experiences for researchers across the fields of design, nanomanufacturing, materials, and mechanics. Research will be integrated with education through cross-university teaching and assessment, and co-located and co-advised student training.The concurrent design approach creates a shift from existing deterministic computational materials engineering to non-deterministic microstructure design that is compatible with the intrinsic stochasticity of bottom-up nanomanufacturing processes. The key novelty is to use the physics-aware Spectral Density Function, a non-deterministic microstructure representation, as the link between the processing-structure and the structure-performance mappings in the design of engineered material systems. The approach facilitates rapid exploration of feasible and compatible processing and structure solutions, with a significantly reduced design dimensionality. An atomic resolution high-performance computational exploration will be achieved using coarse grained molecular dynamics to understand the fundamental transport mechanisms based on the materials processing dependent evolution of the structural morphologies. The bottom-up fabrication processes and multiscale imaging techniques created will offer a platform for validation of the approach, calibration and validation of computational findings, and deep scientific discovery. Finally, in addition to the intrinsic robustness of quasi-random nanostructures, the approach offers robust nanostructured material systems designs considering not only the variations in processing conditions but also the uncertainty of the computer model itself.

该奖项支持一项跨学科研究，以创建一个新颖的并发设计框架，该框架统一了功能性的准随机纳米/微观结构的设计以及纳米化过程的设计，以加速具有出色性能的稳健纳米结构材料系统的开发。 准随机纳米结构在开发具有各种功能的高级材料系统中起着越来越重要的作用。 这些结构不包含相同单位细胞的周期性重复，而是看似随机的材料分布，具有潜在的空间相关性。 与通常需要昂贵且耗时的制造的定期设计相比，可以通过低成本和可扩展的制造工艺合成准随机纳米结构。 但是，由于缺乏适当的计算设计范例，微观结构设计与可行的纳米制作技术之间通常存在不匹配。 尽管测试台集中在有机光伏细胞上，但该研究将确定该方法在多种微观结构系统中的适用性，在各种微观结构系统中，兴趣的属性/性能主要取决于空间相关性而不是微观结构的局部几何形状。潜在的工业和军事应用包括生物医学设备，超高材料，消费电子，光子学和使用纳米级结构/设备的电信。 这项研究还为设计，纳米制造，材料和力学领域的研究人员提供了独特的协作体验。 研究将通过跨大学的教学和评估与教育融合，并共同找到并共同审议的学生培训。同时设计的方法可以从现有的确定性计算材料工程到非确定性的微观结构设计中转变，这些设计与自下而上的纳米制造过程的内在性随机性兼容。关键的新颖性是使用物理感知的光谱密度函数，一种非确定性的微观结构表示，作为工程材料系统设计中的处理结构与结构 - 性能映射之间的联系。该方法促进了可行和兼容的处理和结构解决方案的快速探索，设计维度大大降低。 将使用粗粒子分子动力学来实现原子分辨率高性能探索，以根据结构形态的材料处理依赖性演化来理解基本的传输机制。 创建的自下而上的制造过程和多尺度成像技术将为验证方法，校准和验证计算发现以及深度科学发现提供平台。最后，除了准随机纳米结构的内在鲁棒性外，该方法还提供了强大的纳米结构材料系统设计，不仅考虑了处理条件中的变化，还考虑了计算机模型本身的不确定性。

项目成果

Elongated Nanodomains and Molecular Intermixing Induced Doping in Organic Photovoltaic Active Layers with Electric Field Treatment

• DOI: 10.1021/acsapm.9b00833
• 发表时间: 2019-08
• 期刊: ACS Applied Polymer Materials
• 影响因子: 5
• 作者: Rabindra Dulal;Akshay Iyer;Umar Farooq Ghumman;Joydeep Munshi;Aaron Wang;G. Balasubramanian;Wei Chen;T. Chien

A Spectral Density Function Approach for Active Layer Design of Organic Photovoltaic Cells

• DOI: 10.1115/1.4040912
• 发表时间: 2018-07
• 期刊: Journal of Mechanical Design
• 影响因子: 3.3
• 作者: Umar Farooq Ghumman;Akshay Iyer;Rabindra Dulal;Joydeep Munshi;Aaron Wang;T. Chien;G. Balasubramanian;Wei Chen

Machine learned metaheuristic optimization of the bulk heterojunction morphology in P3HT:PCBM thin films

• DOI: 10.1016/j.commatsci.2020.110119
• 发表时间: 2021-02
• 期刊: Computational Materials Science
• 影响因子: 3.3
• 作者: Joydeep Munshi;Wei Chen;T. Chien;G. Balasubramanian

Elasto-morphology of P3HT:PCBM bulk heterojunction organic solar cells

• DOI: 10.1039/d0sm00849d
• 发表时间: 2020-08-07
• 期刊: SOFT MATTER
• 影响因子: 3.4
• 作者: Munshi, Joydeep;Chien, TeYu;Balasubramanian, Ganesh
• 通讯作者: Balasubramanian, Ganesh

Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

• DOI: 10.1016/j.commatsci.2021.110823
• 发表时间: 2021-08-28
• 期刊: COMPUTATIONAL MATERIALS SCIENCE
• 影响因子: 3.3
• 作者: Singh, Rahul;Singh, Prashant;Balasubramanian, Ganesh
• 通讯作者: Balasubramanian, Ganesh