Energy Materials: Computational Solutions

提供清洁的可持续能源是社会和全球经济面临的最紧迫挑战之一，并提出了根本性的、令人兴奋的科学问题。材料性能是绿色能源技术发展和优化的核心，计算方法现在在模拟和预测复杂材料的结构、性质和反应性方面起着至关重要的作用。英国科学在国际上的地位令人羡慕，许多关键技术和应用都是在这里开创的。英国社区的特殊优势是能够利用从力场到电子结构方法的各种技术，有效利用高性能计算设施，广泛的应用范围以及与实验的协同关系。所有这些方面都将纳入我们的合作项目，事实上，我们的团队在技术开发和应用方面都有领先的项目，这些项目利用了计算硬件和软件的最新发展。能量存储和转换装置的性能是由块状材料、纳米结构和跨界面边界的原子和电子过程控制的。然而，人们对这些过程仍然知之甚少。因此，该项目的愿景是开发和应用预测技术，对能源材料的原子级操作进行建模，从而使学术界和工业界能够为下一代能源设备开发新材料，从而实现性能的逐步改变；从而具体解决以下关键技术目标，这将推动RCUK能源议程向前发展：(i)提高太阳能电池的效率和稳定性；（二）提高锂离子电池的能量密度和充电率；（三）提高固体氧化物燃料电池的性能和寿命；（四）增加热电装置的功率。为了应对这些雄心勃勃且令人兴奋的挑战，我们需要一个协调和系统的计划，将一系列最先进的模拟方法与新技术相结合，以开展以下主要主题：(a)材料探索；(b)纳米结构和界面；(c)离子和电子输运；(d)新技术开发。因此，我们汇集了来自巴斯大学、伦敦大学学院和达斯伯里大学的联合团队，他们在该领域拥有广泛而互补的经验。没有类似的协调一致的方案，将其他地方正在开展的不同专门知识相互联系起来，因此将在这一领域处于世界领先地位。事实上，该项目将确保英国社区在该领域的国际竞争中保持领先地位。

The provision of clean sustainable energy is among the most urgent challenges to society and to the global economy, and poses fundamental, exciting scientific questions. Materials performance lies at the heart of the development and optimisation of green energy technologies, and computational methods now play a vital role in modelling and predicting the structures, properties and reactivity of complex materials. UK science has an enviable position in the international field, and many key techniques and applications were pioneered here. Particular strengths of the UK community have been the ability to harness the full range of techniques from force-field to electronic structure methods, the effective exploitation of high performance computing facilities, the extensive range of applications and the synergistic relationship with experiment. All these aspects will feed into our collaborative project and, indeed, our team has leading programmes involving both technique development and applications, which exploit the latest development in computational hardware and software.The performance of energy storage and conversion devices is controlled by the atomistic and electronic processes within bulk materials, nano-structures, and across interfacial boundaries. These processes remain, however, poorly understood. The vision of this project is therefore to develop and apply predictive techniques for modelling the atomic level operation of energy materials, thereby enabling both academic and industrial communities to develop new materials for the next generations of energy devices with a step change in performance; and thereby addressing specifically the following critical technological objectives, which will push the RCUK energy agenda forward: (i) increasing the efficiency and stability of solar cells; (ii) enhancing the energy density and charge rate of lithium-ion batteries; (iii) improving the performance and lifetime of solid oxide fuel cells, and (iv) increasing the power from thermoelectric devices.To address these ambitious and exciting challenges, we require a concerted and systematic programme combining a range of state-of-the-art simulation methods with new techniques to work on the following major Themes: (a) exploration of materials; (b) nanostructures and interfaces; (c) ionic and electronic transport; and (d) new technique development. Hence, we have brought together a consortium team from the University of Bath, UCL and Daresbury, with wide and complementary experience in the field. There is no equivalent concerted programme inter-linking different expertise being undertaken elsewhere, and hence will be world-leading in this domain. Indeed, the project will ensure that the UK community remains ahead of the international competition in the field.