Molecular crystal polymorphism: From models to crystals

分子晶体多态性：从模型到晶体

• 批准号: 2744823
• 金额: --
• 依托单位: Durham University
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2744823
• 关键词: Molecular; crystal; polymorphism; models; crystals

This project will use advance modelling techniques to study various types of crystal polymorphs. First, polymorphs that are highly similar will be investigated and the impact of phonon vibrations on their relative free energies studied. Second, polymorphs that differ in molecular conformation will be investigated. Here various methods to compute conformational energies will be explored and the stabilities of conformational polymorphs established. Once methods are improved, work will be done in the lab to discover and find new polymorphs predicted computationally.

这个项目将使用先进的建模技术来研究各种类型的晶体多晶型物。首先，将研究高度相似的多晶型物，并研究声子振动对其相对自由能的影响。其次，将研究分子构象不同的多晶型物。在这里，各种方法来计算构象能将被探讨和构象多晶型物的稳定性建立。一旦方法得到改进，将在实验室中进行工作，以发现和发现通过计算预测的新的多晶型。