Fully ab initio, large-scale calculations of thermodynamic and transport properties of ionic materials

离子材料热力学和输运性质的完全从头开始大规模计算

• 批准号: DP1095058
• 负责人: Prof Ekaterina Pas (née Izgorodina)
• 金额: $ 23.71万
• 依托单位: Monash University
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2010
• 资助国家: 澳大利亚
• 起止时间: 2010-07-01 至 2014-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP1095058
• 关键词: Fully; ab; initio; large; scale

Advanced batteries, fuel cells, and photonic device technologies are beginning to use ionic materials as electrolytes due to their superb stability and technologically valuable properties. As a broad class these materials have only been known for just over a decade and there is still more unknown than known about their structure and properties. The project will develop new advanced computational methods as a basis for understanding their properties and thereby allowing us to design-in desired features. Ultimately these advances will have support the development of energy efficient CO2 replacement technologies.

先进的电池、燃料电池和光子器件技术正开始使用离子材料作为电解质，因为它们具有极好的稳定性和技术上有价值的特性。作为一个广泛的类别，这些材料只被发现了十多年，它们的结构和性质仍然比已知的更多。该项目将开发新的先进计算方法，作为了解其特性的基础，从而使我们能够设计出所需的特征。最终，这些进步将支持节能二氧化碳替代技术的发展。