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

现代混凝土不再是波特兰水泥、骨料和水，而是可能包括被称为外加剂的复杂添加剂。这些化学品旨在改变混凝土的特定性能，包括那些使放置新鲜的、流动的混凝土变得更容易、改变硬化过程并改善由此产生的硬化性能的那些性能。田纳西理工大学(TTU)的一组研究人员提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.格雷斯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，并降低将混凝土用于广泛的基础设施应用的成本。由于波特兰水泥的产量约占世界的7%-S的二氧化碳排放量，任何可以减少混凝土使用量的事情，例如通过延长使用寿命，都将造福社会，并减少温室气体排放对环境的负担。TTU的研究团队还认识到，对于未来的科学家来说，CAMD是一项重要的使能技术，并计划与地区高中教师合作开发模块，帮助大学预科学生了解CAMD背后的科学以及使用此类工具的强大好处。

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.