CAREER: Towards Fundamental Understanding and Rational Control of Crystal Growth

职业：对晶体生长的基本理解和合理控制

• 批准号: 0449633
• 负责人: Tonglei Li
• 金额: $ 49.64万
• 依托单位: University of Kentucky Research Foundation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-03-01 至 2010-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0449633&HistoricalAwards=false
• 关键词: CAREER; Towards; Fundamental; Understanding; Rational

The project focuses on understanding the role played by solvents and additives in affecting growth morphology and polymorphism of organic crystals with density functional theory (DFT) based concepts and Pearson's HSAB (hard and soft acids and bases) Principle. Solvent molecules should match crystal surfaces of a particular polymorph or morphology with respect to their electronic properties. As the sea of electrons on various faces of a crystal couples with or responds to electronic perturbations due to contact of a solvent/additive, the difference in responding sensitivities of the faces may be described by DFT-based softness and hardness. Applying these concepts to establish HSAB type matching principles between solvents/additives and crystals, we will create a new paradigm to clarify the influence of solvents and additives at the electronic level, advancing the rational design of novel crystal materials for chemical, pharmaceutical and biomedical applications. To carry out the research, undergraduate and graduate students will be recruited and trained in crystal engineering and high-performance computation. In addition, middle- and high-school students will be hosted and involved in the cutting-edge research.A variety of polymorphs (i.e., different ways of internal packing by the same molecules) as well as external shape or morphology of organic crystals can be produced in different solvents with and without additives. Therefore, solvent molecules should match crystal surfaces of a particular polymorph or morphology with respect to their electronic properties. To understand the role played by solvents and additives, we plan to carry out high-performance calculations of the electronic structures of model crystals and solvents/additives, and analyze their electronic properties to establish matching principles. Because the control of polymorphs and growth morphology of organic crystals is an essential task in chemical and pharmaceutical engineering and manufacturing, by uncovering fundamental mechanisms of solvent-crystal and additive-crystal interactions and their impact on crystal growth, this study will allow the rational design of novel solvent systems and additives for improving crystal properties and producing novel materials. The research is relevant to areas such as surface science, nanotechnology, biomineralization and computational chemistry, each of which is crucial to advancing materials science and the understanding of crystal growth.

该项目的重点是利用基于密度泛函理论 (DFT) 的概念和皮尔逊的 HSAB（硬酸和软酸和碱）原理，了解溶剂和添加剂在影响有机晶体的生长形态和多晶型方面所发挥的作用。 溶剂分子应在其电子特性方面与特定多晶型物或形态的晶体表面相匹配。 由于晶体各个面上的电子海由于溶剂/添加剂的接触而与电子扰动耦合或响应，因此各个面的响应灵敏度的差异可以通过基于 DFT 的软度和硬度来描述。 应用这些概念建立溶剂/添加剂和晶体之间的HSAB类型匹配原则，我们将创建一个新的范式来阐明溶剂和添加剂在电子层面的影响，推进化学、制药和生物医学应用新型晶体材料的合理设计。 为了开展这项研究，将招募本科生和研究生并对其进行晶体工程和高性能计算方面的培训。 此外，还将主持和参与中学生和高中生的前沿研究。各种多晶型物（即同一分子内部堆积的不同方式）以及有机晶体的外部形状或形态可以可以在有或没有添加剂的不同溶剂中生产。因此，溶剂分子应在其电子特性方面与特定多晶型物或形态的晶体表面相匹配。 为了了解溶剂和添加剂所发挥的作用，我们计划对模型晶体和溶剂/添加剂的电子结构进行高性能计算，并分析它们的电子特性以建立匹配原理。 由于有机晶体的多晶型和生长形态的控制是化学和制药工程和制造中的一项重要任务，通过揭示溶剂-晶体和添加剂-晶体相互作用的基本机制及其对晶体生长的影响，本研究将允许合理设计用于改善晶体性能和生产新型材料的新型溶剂系统和添加剂。 该研究涉及表面科学、纳米技术、生物矿化和计算化学等领域，每个领域对于推进材料科学和理解晶体生长都至关重要。