Collaborative Research: Computational Thermochemistry of Compounds

合作研究：化合物的计算热化学

• 批准号: 1309957
• 负责人: Christopher Wolverton
• 金额: $ 24.75万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1309957&HistoricalAwards=false
• 关键词: Collaborative; Research; Computational; Thermochemistry; Compounds

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.

该奖项支持材料热化学的计算和数据支持研究和教育。尽管它的重要性，无论是基本的和实际的，目前只有一小部分已知的化合物的形成的测量数据。PI将对30，000 - 40，000数量级的已知化合物的重要部分进行大规模的定量准确的生成量计算，并创建一个公开可用的数据库。 他们将利用数据挖掘技术，提取化合物及其元素组成的生成焓值与物理和化学性质之间的定量关系。这些目标将通过使用一种称为FERE的计算方法来实现，该方法仅使用结构和组成作为输入来计算精确的生成焓。拥有这样的数据库将揭示迄今为止尚未发现的化合物及其元素成分的生成焓值与物理和化学性质之间的有趣关系。应用现代数据挖掘技术发现这些关系是研究的一个同样重要的目标。今天已知的大约150，000种化合物属于“不完整结构信息”的范畴。“最近开发的计算工具，FPASS结构求解器，能够提供化合物的结构，只有部分实验信息可用。PI将开始解决一些未知的晶体结构，从而允许FERE计算的形成晶体结构，并不断扩大数据库。PI还旨在开发一个教程“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，以及早期的职业教师和工业参与者。非技术总结该奖项支持材料热化学的计算和数据支持的研究和教育。生成焓，即从其元素成分形成化合物所需的能量，是表征材料的基本量之一。它对材料科学和化学工程的许多方面也具有重要的实用价值和必要性。然而，目前只有一小部分已知化合物的可测量的生成速率。该奖项支持大规模计算已知化合物中相当一部分的定量准确的生成量，数量级为30，000 - 40，000，创建公开可用的数据库，以及数据挖掘，以提取生成焓值与描述化合物及其元素组成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方法，命名为FERE，用于计算准确的形成的晶体结构，并将其应用于已知的化合物与已知的晶体结构。该数据库将通过利用能够提供化合物结构的计算工具而不断更新具有部分已知晶体结构的化合物的形成焓值，其中仅部分实验信息可用。由此产生的数据库的数据挖掘将揭示材料/性能的关系，并提供更深入的理解在整个周期表的形成焓值的趋势。该数据库一旦建立，将填补文献中的巨大空白，并为材料热力学和热化学研究提供多种可能性。该项目是多学科的，因为它借鉴了物理学，材料科学和化学社区开发的计算技术，以解决与广泛学科相关的问题。该项目将通过对研究生和本科生的指导，培养新一代精通所有这些学科的研究人员。PI还旨在开发一个教程“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，这一努力将通过针对主要来自少数民族和/或贫困的K-6学校的科学教师的讲习班，扩大到核心学生之外。