| Budget Amount *help |
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
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| Outline of Final Research Achievements |
Formation process of aragonite, high-pressures polymorph of calcium carbonate, has been extensively investigated for long time because it is one of the most important biominerals. In the present study, we focused on the effect of magnesium (Mg) on the polymorph selection during the early stages of calcium carbonate formation, and theoretically derived the stable structures of anhydrous additive-free and Mg-containing calcium carbonate clusters based on quantum chemical calculations. Results show the incorporation of Mg into clusters can change stable configuration of clusters, and that the stable structure of Mg-containing tetramer resembles aragonite structure in the stacking manner of carbonate ions. These results indicate that Mg can directly promote aragonite formation in the early stages of calcium carbonate formation, once it is released from its tight hydration shell. Therefore, it can be possible that the dehydration of Mg is a key process for the polymorph selection.
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