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

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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.