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

先进的电池、燃料电池和光子器件技术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，这些材料只知道了十多年，仍然有更多的未知比已知的结构和性能。该项目将开发新的先进计算方法，作为理解其特性的基础，从而使我们能够设计所需的功能。最终，这些进展将支持节能二氧化碳替代技术的发展。

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.