Towards predicting and tailoring properties of energetic materials

预测和定制含能材料的特性

• 批准号: 2255146
• 金额: --
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2255146
• 关键词: Towards; predicting; tailoring; properties; energetic

Energetic materials (explosives, propellants and pyrotechnics) are used in a broad range of public and private sector applications. The design of novel, safe materials is therefore of critical importance. At present the development of novel energetic materials requires production and experimental testing, this poses obvious safety hazards, and yields limited fundamental understanding of structure-property relationships, and does not permit the targeted design of novel materials with tailored properties.In this project, computational chemistry will be employed to aid the prediction of properties of energetic materials, which will reduce the need for non-essential testing on novel energetic materials. In addition, the use of computational methods will help to strengthen understanding of the relationship between material structure and the explosive properties of materials. This will help with the design of new materials, as well as the rationalisation of observed properties of these materials.

高能材料（炸药、推进剂和烟火）广泛应用于公共和私营部门。因此，设计新颖、安全的材料至关重要。目前，新型含能材料的开发需要生产和实验测试，这带来了明显的安全隐患，并且对结构-性能关系的基本理解有限，并且不允许有针对性地设计具有定制性能的新型材料。在这个项目中，计算化学将被用来帮助预测含能材料的性质，这将减少对新型含能材料进行不必要的测试的需要。此外，计算方法的使用将有助于加强对材料结构与材料爆炸性能之间关系的理解。这将有助于新材料的设计，以及这些材料所观察到的性能的合理化。