Toward Building a Crystal Structure Prediction Framework

建立晶体结构预测框架

• 批准号: 1321941
• 负责人: Tonglei Li
• 金额: $ 12.61万
• 依托单位: Purdue University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-07-01 至 2014-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1321941&HistoricalAwards=false
• 关键词: Toward; Building; Crystal; Structure; Prediction

TECHNICAL SUMMARYCrystal packing of organic molecules is poorly understood; predicting likely crystal structures of a given compound is even more challenging. This research project, supported by the Solid State and Materials Chemistry (SSMC) program of the Division of Materials Research (DMR), is to study how organic molecules interact in the solid state so as to learn and build up the fundamental understanding that will lead to viable solutions for crystal structure prediction. In particular, the locality of intermolecular interactions, both strength and directionality, in organic crystals will be investigated within the framework of conceptual density functional theory by utilizing such concepts as softness, Fukui function, and crystallization force. Through calculation and analysis of electronic structures of molecules and their respective crystal structures, the project will seek and establish the underlying, inherent linkage between a molecule's structure and its interacting characteristics with other molecules in crystals. The influence of a molecule's conformation on its intermolecular spatial arrangement is further studied by electronic calculations and crystallization experiments. Upon successful completion of this research project, a methodological framework will be built for advancing into practical tools to understand crystallization and to predict crystal structures of organic compounds.NON-TECHNICAL SUMMARYFascination of organic crystals lies in the infinite periodicity and intriguing complexity in the three-dimensional structure that is interweaved by weak forces. Despite years of vigorous studies, the scientific efforts to predict crystal structures have proved to be primitive, powerless in most cases, and in the end, futile. This research project aims at bringing advanced computational methods into the field and developing novel approaches for predicting crystal structures that are built upon ingenious ways of analyzing electronic structures of molecules and crystals. Moreover, the research will shed light on fundamental mechanisms of crystal growth and offer insights for designing new materials including pharmaceuticals, fine chemicals, and nonlinear optical materials. The project will serve as an excellent educational platform for undergraduate and graduate students to master their problem-solving skills and become future leaders in the area of organic materials.

有机分子的技术摘要包装鲜为人知。预测给定化合物的可能的晶体结构更具挑战性。 该研究项目得到了材料研究部（DMR）的固态和材料化学（SSMC）计划的支持，是为了研究有机分子如何在固态中相互作用，以学习和建立基本的理解，从而导致对晶体结构预测的可行解决方案。 特别是，将在概念密度功能理论的框架内研究有机晶体中分子间相互作用的局部性，即通过利用柔软，福生功能和结晶力来研究。 通过计算和分析分子的电子结构及其各自的晶体结构，该项目将寻求并建立分子结构与其与晶体中其他分子的相互作用特征之间的基本固有联系。 通过电子计算和结晶实验，进一步研究了分子构象对其分子间空间排列的影响。 成功完成该研究项目后，将建立一个方法论框架，以推进实用的工具，以了解有机化合物的结晶并预测有机晶体的晶体结构。有机晶体的非技术简介在于无限的周期性和在三维结构中的复杂性。 尽管经过多年的研究，但预测晶体结构的科学努力已被证明是原始的，在大多数情况下是无能为力的，最终是徒劳的。 该研究项目旨在将先进的计算方法带入现场，并开发出新的方法，以预测基于分析分子和晶体的电子结构的巧妙方式构建的晶体结构。 此外，该研究将阐明晶体生长的基本机制，并为设计新材料（包括药品，细化学品和非线性光学材料）提供见解。 该项目将成为本科生和研究生的出色教育平台，以掌握他们的解决问题的技能，并成为有机材料领域的未来领导者。