RUI: Controlling the Properties and Performance of Concrete Using Computer Aided Molecular Design

现代混凝土不再是水泥、骨料和水，而是可能包括被称为外加剂的复杂添加剂。这些化学物质被设计用来改变混凝土的特定性能，包括使其更容易放置新鲜的、流动的混凝土、改变硬化过程和改善硬化性能。田纳西理工大学（TTU）的一组研究人员建议使用计算机辅助分子设计（CAMD）来发明新的非直观的混凝土外加剂。CAMD是一种能够从已知物质的行为中发现新分子的方法。该团队将与美国国家标准与技术研究所（NIST）的同事以及W. R. Grace的工业合作伙伴合作。发明新的混凝土外加剂有望改善混凝土的生命周期性能，并降低混凝土在广泛基础设施应用中的使用成本。因为波特兰水泥的产量约占世界的7% ？任何可以减少混凝土使用量的措施，例如延长使用寿命，都将造福社会，减轻温室气体排放对环境的负担。TTU的研究团队也认识到，CAMD对未来的科学家来说是一项重要的技术，并计划与地区高中教师合作开发模块，帮助上大学前的学生了解CAMD背后的科学，以及使用这些工具的强大好处。

Modern concrete is no longer portland cement, aggregate and water but may include sophisticated additives known as admixtures. These chemicals are designed to modify specific properties of the concrete including those that make it easier to place the fresh, fluid concrete, alter the hardening process and improve the resulting hardened properties. A team of researchers at Tennessee Technological University (TTU) propose to use computer-aided molecular design (CAMD) to invent new and non-intuitive admixtures for concrete. CAMD is an approach that enables the discovery of new molecules from the behavior of known substances. The team will be collaborating with colleagues from the National Institute of Standards and Technology (NIST) as well as industrial partners from W. R. Grace. Inventing new admixtures for concrete promises to improve the life cycle performance and reduce the cost of using concrete for a wide range of infrastructure applications. Since production of portland cement is responsible for about 7% of the world?s carbon dioxide emissions, anything that can be done to reduce the amount of concrete used, by extending service life for example, would benefit society and reduce the burden of green house gas emissions on the environment. The research team at TTU also recognizes that CAMD is an important and enabling technology for future scientists and plan to work with regional high school teachers to develop modules that help pre-college age students to learn about the science behind CAMD and the powerful benefits of using such tools.