Collaborative Research: Computational Thermochemistry of Compounds

该奖项支持材料热化学的计算和数据研究和教育。尽管它在基础和实用上都很重要，但目前只能对一小部分已知化合物进行生成焓的测量。pi将对相当大一部分已知化合物（约3万至4万）的生成焓进行大规模的定量精确计算，并创建一个公开可用的数据库。他们将使用数据挖掘来提取地层焓值与描述化合物及其元素成分的物理和化学性质之间的定量关系。这些目标将通过采用一种称为FERE的计算方法来实现，该方法仅使用结构和成分作为输入来计算准确的生成焓。有了这样一个数据库，将会揭示迄今为止尚未发现的化合物的生成焓值和物理、化学性质之间的有趣关系。通过应用现代数据挖掘技术来发现这些关系是研究的一个同样重要的目标。目前已知的大约15万种化合物属于“结构信息不完整”的范畴。最近开发的计算工具FPASS结构求解器能够在只有部分实验信息可用的情况下提供化合物的结构。pi将开始求解这些未知的晶体结构，从而允许FERE计算形成焓，并不断扩展数据库。PIs还致力于开发一套教程“可持续能源材料：连接实验和计算”，面向对能源相关材料感兴趣的研究生，以及早期职业教师和工业参与者。该奖项支持材料热化学的计算和数据研究和教育。生成焓，即由其基本成分形成化合物所需的能量，是表征物质的基本量之一。它在材料科学和化学工程的许多方面也具有很大的实用价值。然而，目前只有一小部分已知化合物的生成焓是可测量的。该奖项支持对相当大一部分已知化合物进行定量精确的生成焓大规模计算（约为30,000 - 40,000），创建公开可用的数据库，并进行数据挖掘，以提取生成焓值与描述化合物及其元素成分的物理和化学性质之间的定量关系。这将通过采用最近开发的一种名为FERE的方法来实现，该方法用于计算精确的生成焓，并将其应用于具有已知晶体结构的已知化合物。该数据库将利用一个计算工具不断更新具有部分已知晶体结构的化合物的形成焓值，该工具能够提供只有部分实验信息的化合物的结构。由此产生的数据库的数据挖掘将揭示材料/属性之间的关系，并提供对周期表中地层焓值趋势的更深入了解。该数据库一旦创建，将填补文献中的大量空白，并为研究材料热力学和热化学提供许多可能性。这个项目是多学科的，因为它利用了物理、材料科学和化学领域的计算技术来解决与广泛学科相关的问题。该项目将通过研究生和本科生的指导，培养精通所有这些学科的新一代研究人员。PIs还致力于开发一套教程“可持续能源材料：连接实验和计算”，面向对能源相关材料感兴趣的研究生，以及早期职业教师和工业参与者。此外，这项工作将通过针对主要少数民族和/或贫困的K-6学校的科学教师的讲习班，扩展到核心学生之外。

TECHNICAL SUMMARYThis award supports computational and data enabled research and education on the thermochemistry of materials. Despite its importance, both fundamental and practical, measured enthalpies of formation are currently available only for a fraction of known compounds. The PIs will perform large-scale computations of quantitatively accurate enthalpies of formation for a significant fraction, of the order of 30,000-40,000, of known compounds and create a publicly available database. They will use data mining to extract quantitative relations among formation enthalpy values and physical and chemical properties describing both the compounds and their elemental constituents.These goals will be achieved by employing a computational approach, called FERE, for computing accurate enthalpies of formation using only structure and composition as inputs. Having such a database will reveal interesting relationships between formation enthalpy values and physical and chemical properties of compounds and their elemental constituents which are so far undiscovered. Discovering those relations by applying modern data mining techniques is an equally important goal of the research. Approximately ~150,000 compounds known today fall into the category of "incomplete structural information." A recently developed computational tool, the FPASS structure solver, is capable of providing structures of compounds where only partial experimental information is available. The PIs will begin solving some of these unknown crystal structures, thereby allowing FERE calculations of the formation enthalpies, and continuous expansion of the database.The PIs also aim to develop a tutorial "Materials for Sustainable Energies: Linking Experiment and Computations" geared toward graduate students interested in energy-related materials, as well as early-career faculty members and industrial participants.NONTECHNICAL SUMMARYThis award supports computational and data enabled research and education on the thermochemistry of materials. The enthalpy of formation, the energy needed to form a compound out of its elemental constituents, is one of the fundamental quantities characterizing a material. It is also of great practical value and essential for many aspects of materials science and chemical engineering. However, measured enthalpies of formation are currently available only for a fraction of known compounds. This award supports large-scale computations of quantitatively accurate enthalpies of formation for a significant fraction of known compounds, on the order of 30,000 - 40,000, creation of a publicly available database, and data mining to extract quantitative relations among formation enthalpy values and physical and chemical properties describing both the compounds and their elemental constituents. This will be achieved by employing a recently developed method, named FERE, for computing accurate enthalpies of formation, and applying it to known compounds with known crystal structures. The database will be continuously updated with the formation enthalpy values of compounds with partially known crystal structure by utilizing a computational tool that is capable of providing structures of compounds where only partial experimental information is available. The data mining of the resulting database will reveal material/property relationships and provide deeper understanding of trends in formation enthalpy values across the periodic table. Once created the database will fill large gaps in the literature and offer numerous possibilities for studying materials thermodynamics and thermochemistry.This project is multidisciplinary in the sense that it draws on computational techniques developed in the physics, materials science, and chemistry communities to tackle problems of relevance to a wide range of disciplines. This project will train a new generation of researchers conversant in all these disciplines through mentorship of graduate and undergraduate students. The PIs also aim to develop a tutorial "Materials for Sustainable Energies: Linking Experiment and Computations" geared toward graduate students interested in energy-related materials, as well as early-career faculty members and industrial participants. Furthermore, this effort will extend beyond the core students through workshops targeted for science teachers from predominantly minority and/or underprivileged K-6 schools.