Renewable Energy Science at the Nanoscale: Theory of Heterogeneous Inorganic Interfaces

这项研究计划将使用先进的计算机模拟工具和硬件来模拟可再生能源应用中使用的纳米材料和设备的行为和性能。高性能计算将使研究下一代能源解决方案的化学和物理特性成为可能，包括人工光合作用和风力发电电解。解决与器件性能和设计相关的悬而未决的问题至关重要，并将有助于确保可持续的能源未来。通过这项研究开发的物理洞察力和设计规则将为实验科学家和工程师提供对主导纳米尺度的新的化学和物理现象的详细描述。通过解释实验数据并对新设计做出可靠预测，这项研究将极大地减少开发可扩展和可部署的清洁能源系统所需的时间。这项工作将极大地提高计算建模技术的预测能力，并将有助于实现器件设计和优化的完全计算方法的长期愿景。

This research program will use advanced computer simulation tools and hardware to model the behaviour and performance of nanoscale materials and devices used in renewable energy applications. High performance computing will enable study of the chemical and physical properties of next-generation energy solutions including artificial photosynthesis and wind-powered electrolysis. Addressing outstanding questions related to device performance and design is of critical importance and will help ensure a sustainable energy future.The physical insight and design rules developed through this research will provide experimental scientists and engineers with a detailed description of the novel chemical and physical phenomena which dominate the nanoscale. By interpreting experimental data and making reliable predictions for new designs, this research will greatly reduce the time required to develop scalable and deployable clean energy systems. This work will greatly enhance the predictive power of computational modeling techniques and will help to realize the long-term vision of a fully computational approach to device design and optimization.