Novel Nanoporous Materials: In Silico Design

技术摘要这个DMR项目创造了一种基于计算的设计，应用于无定形微孔材料，补充并极大地增强了传统的实验方法。对无定形微孔材料的基本了解正在形成，这将使新材料得以发现，造福于普通科学界。该项目涉及培训新一代材料科学家，他们对数据有不同的想法。在开放数据范式中，学生/研究人员认为他们的数据是一种公共产品，最终将被其他人共享和使用，这将改变材料研究企业，并通过这项工作加以催化。本研究的重点是通过分子模拟研究三类新型纳米多孔材料，这将指导化学合成，促进对新型非晶材料的理解和制备。这些材料的定制和优化包括：1)具有固有微孔性的聚合物和有机分子(PIMs和OMIMs)，这将大大增强它们作为多相催化剂、吸附剂和储气材料的适用性。2)有望用于天然气储存的交联型聚烯烃三元共聚物；3)含有二苯乙烯的交替共聚物、半刚性无定形共聚物，作为新的聚电解质和用于光学应用的其他功能化。与上述目标同步的是产生大数据集和从这些数据中提取关键信息(例如，了解结构和性质/行为之间的内在关联的结构因素)，以催化材料突破。这项工作将产生知识，为新型微孔分子和聚合物材料开发适当的结构-性能关系，这将导致具有技术相关性的优化材料的设计、合成和表征。此外，学生将通过与PI和项目同事的密切互动接受重要培训。学生将从与国内和国际专家的全球协作研究环境中的互动和沉浸中受益，这将补充他们在宾夕法尼亚州立大学接受的模拟强化培训。PI计划通过应用开放数据范式来增强下一代初级研究人员的能力，其中包括将数据共享作为一种公共产品，从而改变材料研究企业。该奖项由数学和物理科学局的材料研究部(计算和数据驱动的材料研究)资助。非技术摘要现代科学的主要目标之一是使用计算方法来帮助理解甚至预测实验结果。今天，材料研究的方式发生了令人兴奋的转变，包括材料发现和设计中的数据驱动革命。这项研究的总体目标是创建一种基于计算的设计，应用于无定形微孔材料，补充并显著增强传统的实验方法。在这里，研究包括促进知识转移和促进各种非晶态材料的开发和应用，使之成为工业应用。将产生对无定形微孔材料的基本理解，这将使新材料被发现，以造福于普通社区。这包括培训新一代材料科学家，他们对数据有不同的想法。在开放数据范式中，学生们认为他们的数据是一种公共产品，最终将被其他人共享和使用，这将改变材料研究企业，并通过这项工作加以催化。此外，本科生和研究生将受益于与国内和国际专家在全球协作研究环境中的互动和沉浸，这将补充他们在宾夕法尼亚州立大学接受的模拟强化培训。总而言之，下一代初级研究人员将被开放数据范式的应用所赋权，其中包括将数据共享作为一种公共产品，从而改变材料研究企业。

Technical AbstractThis DMR project creates a computational-based design, applied to amorphous microporous materials that complement and dramatically enhance traditional experimental methods. A fundamental understanding of amorphous microporous materials is being generated that will allow new materials to be discovered for the benefit of the general scientific community. This project involves training a new generation of materials scientists who think differently about data. Open-data paradigms in which students/researchers think of their data as a public good to be eventually shared and used by others would transform the materials research enterprise, and catalyzed through this work. The proposed research focuses on investigate three new classes of nanoporous materials through the use of molecular simulations, which will direct chemical synthesis and facilitate the understanding and preparation of novel amorphous materials. Tailoring and optimization of these materials include: 1) Polymer and organic molecules of intrinsic microporosity (PIMs and OMIMs), which will greatly enhance their suitability as heterogeneous catalysts, adsorbents and gas storage materials. 2) Crosslinked polyolefin terpolymers as promising candidates for natural gas (NG) storage, and 3) Stilbene containing alternating copolymers, semi-rigid amorphous copolymers, as new polyelectrolytes and other functionalizations for optical applications. Concurrent to the above goals, is the generation of large-data sets and the extraction of critical information from that data (e.g., structure factors to understand the intrinsic correlations between structure and properties/behavior) to catalyze materials breakthroughs. This work, will generate the knowledge to develop appropriate structure-property relations for novel microporous molecular and polymeric materials, which will result in the design, synthesis and characterization of optimized materials that will possess technological relevance. Additionally, students will receive significant training through close interactions with the PI and program colleagues. Students will benefit from the interaction and immersion in a global collaborative research environment with national and international experts that will complement the intensive training in simulation that they receive at Penn State. The PI plans to empower the next generation of junior researchers by the application of open-data paradigms that include data sharing as a public good, and thus transform the materials research enterprise. This award is funded by the Division of Materials Research in the Mathematical and Physical Sciences Directorate (Computational and Data-Driven Materials Research).Non-Technical AbstractOne of the principal aims of modern science is to use computational methods to help understand and even predict the results from experimentation. Today, exciting opportunities exist for a transformation in the way materials research is conducted, including a data-driven revolution in materials discovery and design.The overarching goal of this research is to create a computational-based design, applied to amorphous microporous materials that complement and dramatically enhance traditional experimental methods. Here, the research includes the improvement of knowledge transfer and facilitation of the development and application of a vast variety of amorphous materials to industrial applications. A fundamental understanding of amorphous microporous materials will be generated that will allow new materials to be discovered for the benefit of the general community. This involves training a new generation of materials scientists who think differently about data. Open-data paradigms in which students think of their data as a public good to be eventually shared and used by others would transform the materials research enterprise, and catalyzed through this work. Additionally, undergraduates and graduate students will benefit from the interaction and immersion in a global collaborative research environment with national and international experts that will complement the intensive training in simulation that they receive at Penn State. In summary, the next generation of junior researchers will be empowered by the application of open-data paradigms that include data sharing as a public good, and thus transform the materials research enterprise.