Collaborative Research: Integrated Design of Ultrahigh Surface Area Conductive Materials

多孔材料在许多领域具有巨大的应用潜力，但在高温下工作和导电的高比表面积多孔材料的合成和制造方面存在许多挑战。该奖项支持旨在将理论、实验和计算模拟相结合的研究，以了解和实现一种新的高温稳定和超高表面积的多孔材料，即碳氧化硅(SiOC)。这种多孔材料在催化、气体分离、传感、电极、分子筛、隔热材料和微反应器中有着令人兴奋的应用。它们的高热稳定性将使其能够在传统材料已经失效的恶劣条件下进行新的应用。该计划整合了多层次的教育和推广活动，将为多名研究生和本科生提供材料实验和模拟研究方面的培训，并跨越两个大学校园。该项目旨在了解SiOC材料的组成和结构之间的关系，以及合成高比表面积、高温稳定性和高导电性材料的潜力。该团队将通过定制聚合物前体以及定制交联和热解条件来创建纳米尺寸的孔和结构域。通过选择性地去除相分离物种，该方法将提供超高比表面积和高温稳定的材料，具有5 nm的气孔和非常理想的导电性。多尺度原子模拟(从头算和大规模分子动力学)将与实验相结合，并提供对不同相之间界面的成键特征、相分离的驱动力、石墨亚结构的演变以及纳米尺度下的宏观性质的洞察。粗颗粒模型将结合实验和计算数据，为模拟和设计聚合物到陶瓷的转变和后裂解处理提供了一个前所未有的独特平台。这项研究将为SiCN、SiOCN、SiBCN、SiOBC、SiAlCN和SiAlOC等超高比表面积高温材料的分子设计和加工建立新的范式。

Porous materials have great potential in a number of applications, but many challenges exist in the synthesis and manufacturing of high surface-area porous materials that can operate at high temperatures and conduct electricity. This award supports research aiming to integrate theory, experiment, and computational simulations to understand and enable a new class of high temperature stable and ultrahigh surface area porous materials known as silicon oxycarbides (SiOC). Such porous materials have exciting applications in catalysis, gas separation, sensing, electrodes, molecular sieves, thermal insulation, and micro-reactors. Their high thermal stability will enable new applications under harsh conditions where traditional materials have failed. The program integrates multi-layered education and outreach activities and will provide training to multiple graduate and undergraduate students, in materials experimental and simulation research and across two university campuses. This project is aimed at understanding the relationship between the composition and structure of SiOC materials, and the potential for synthesizing materials with high surface area, high temperature stability, and high electrical conductivity. The team will create nanosized pores and domains by tailoring polymer precursors, as well as tailoring crosslinking and pyrolysis conditions. By selective removal of phase-separated species, the approach will provide ultrahigh surface area and high temperature stable materials with 5 nm pores and much desired electrical conductivity. Multi-scale atomistic modeling (ab-initio and large-scale molecular dynamics) will couple to experiment and provide insight in bonding characteristics at interfaces between different phases, driving forces for phase segregation, the evolution of the graphitic substructure, as well as macroscopic properties governed at the nanoscale. A coarse-grain model will combine experimental and computational data and provide an unprecedented and unique platform to model and design the polymer-to-ceramic transformation and post-pyrolysis treatment. This research will establish a new paradigm in molecular design and processing of ultrahigh surface area, high temperature materials with electrical conductivity beyond SiOC, such as SiCN, SiOCN, SiBCN, SiOBC, SiAlCN, and SiAlOC.