How to evaluate the hydration reactivity of cement clinker minerals

摘要

To provide technique allowing for accurate evaluation of the hydration reactivity of a cement clinker mineral using a first-principles electronic structure calculation method, and means for searching cement clinker mineral having excellent hydration reactivity.SOLUTION: A method for evaluating a hydration reactivity of a cement clinker mineral comprises the steps of: obtaining an energy stable structure of a cement clinker mineral being an evaluation object by a first-principles electronic structure calculation method; obtaining an absorption energy of a water molecule using the first-principles electronic structure calculation method by setting a slab layer of a super cell, a vacuum layer on the slab layer and structure in which a water molecule is arranged on the vacuum layer; and adopting the obtained absorption energy as an index of the evaluation of the hydration reactivity of the clinker mineral.SELECTED DRAWING: Figure 2