Quantum Chemistry - Fundamental Insights and a Tool for Addressing Materials, Energy and Environmental Challenges

拟议的研究主要集中在能源和材料方面，以及对物质性质的相关基础研究。主要的研究工具是计算化学，在那里我们开发和应用基于近似量子力学的方法。 “能源”开采化石燃料和核燃料，以及从这些来源生产电力(或运输燃料)，是全球最大的单一产业。获得廉价而充足的能源，为地球提供动力，是现代社会和生活方式的基础。与能源相关的挑战相应地是巨大的，其中许多挑战与沿途产生的废物有关。事实上，人类活动(主要是二氧化碳排放，燃烧化石燃料产生的废物)造成的全球变暖可能已成为我们这个时代最紧迫的环境挑战。减少二氧化碳排放需要发明、开发和部署碳中性能源生产，包括大规模的太阳能转换。化石燃料产生的其他废物，如燃煤过程中释放出的汞，也是有害的。同样，采矿、核能转换和武器生产造成的放射性污染也是主要的环境挑战之一。 材料科学是能源主题的基础，事实上，我们现代生活方式的许多其他方面也是如此。例如，电子学的进步需要新的功能材料，这些材料可以组装成设备。 在这一广泛的框架内，拟议的研究重点是(I)鳗系元素化学(铀和邻近元素化学的各个方面)，(Ii)环境汞(汞)化学，(Iii)太阳能(无碳)能源，特别是聚合物太阳能电池和与染料敏化太阳能电池相结合的单线态裂变，以及(Iv)具有各种理想性能的新型高性能材料、导电聚合物、二维(2D)材料及其组合。迫切需要增加复杂性的新模型和方法，因此(V)我们将严格测试(基准)近似方法，开发新方法，并使其他方法适应手头的问题。这一点得到了加强，并伴随着(Vi)对化学键的本质的基本洞察和理解的探索，因为它是理想的性质的基础。因此，从基础化学研究到应用化学研究，从小分子到表面和材料，从无机化学到物理和材料，这项研究跨越了广泛和全面的范围。它将产生相应的广泛影响。我们将获得基本的洞察力(重元素化学、2D材料、聚合物、方法学等)，提供数据(例如，环境建模)，提出高性能材料，并创造新的计算研究工具。

The proposed research is primarily focused on energy' and materials', as well as related fundamental research into the nature of matter. The principal research tool is computational chemistry where we develop and apply methods based on approximate quantum mechanics. 'Energy' extraction of fossil and nuclear fuels and the production of electricity (or transportation fuels) from these sources is the single largest global industry. Access to cheap and plentiful energy, 'powering the planet', underpins much of modern society and lifestyle. Challenges related to energy are correspondingly huge, and many of these are related to the waste produced along the way. Indeed, global warming caused by human activity (primarily carbon dioxide emissions, the waste from burning fossil fuels) has emerged as perhaps the most pressing environmental challenge of our time. Reducing carbon dioxide emissions requires invention, development and deployment of carbon-neutral energy production including solar energy conversion on a large scale. Other waste products from fossil fuels such as mercury (Hg), liberated during coal combustion, are harmful as well. Likewise, radioactive contamination resulting from mining, nuclear energy conversion and weapons production is one of the leading environmental challenges. The science of materials' underpins the energy theme and, indeed, much else of our modern lifestyle as well. For instance, progress in electronics requires new functional materials that can be assembled into devices. Within this broad framework, the proposed research focuses on (i) actinide chemistry (various aspects of the chemistry of uranium and neighboring elements), (ii) environmental mercury (Hg) chemistry, (iii) solar (carbon-free) energy, notably polymer-based solar cells and singlet fission combined with the dye-sensitized solar cell, and (iv) novel high-performance materials with a wide variety of desirable properties conducting polymers, 2-dimensional (2D) materials and combinations thereof. An immediate need arises for new models and methods of increased complexity, and hence (v) we will rigorously test (benchmark) approximate methods, develop new approaches and adapt others to the problems at hand. This is augmented and accompanied by (vi) a quest for fundamental insight and understanding into the nature of chemical bonding as it underlies desirable properties. Thus, the research spans a broad and comprehensive range from fundamental to applied chemical research, from small molecules to surfaces and materials, from inorganic chemistry to physics and materials. It will have corresponding broad impacts. We will gain fundamental insight (heavy element chemistry, 2D materials, polymers, methodology etc.), provide data (e.g. for environmental modeling), propose high-performance materials and create novel computational research tools.